3-Methoxy-4-nitrobenzenecarbonitrile

CAT: 0024-sc-313252Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-313252Size:250 mg

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CAS Number

177476-75-4

Chemical Information

3-Methoxy-4-nitrobenzonitrile

CAS Number	177476-75-4
PubChem CID	10899227
IUPAC Name	3-methoxy-4-nitrobenzonitrile
Molecular Formula	C8H6N2O3
Molecular Weight	178.14
XLogP	1.4
Topological Polar Surface Area	78.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	13
Formal Charge	0
Complexity	240

SMILES

COC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

InChI

InChI=1S/C8H6N2O3/c1-13-8-4-6(5-9)2-3-7(8)10(11)12/h2-4H,1H3

InChIKey

LCBUSDDLYBHQFA-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 177476-75-4

CID: 10899227

Formula: C8H6N2O3

MW: 178.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.14
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	178.03784206
Monoisotopic Mass	178.03784206
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	240
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-310158	3- (Benzylamino) -4-nitrobenzenecarbonitrile
sc-319369	6-Chloro-2- (methylamino) -3-nitrobenzenecarbonitrile
sc-308484	2-Morpholino-5-nitrobenzenecarbonitrile
sc-319369A	6-Chloro-2- (methylamino) -3-nitrobenzenecarbonitrile
sc-491130	(R) -3-[[N- (1-Hydroxymethyl-2-phenylethyl) amino]methyl]-4-nitrobenzenecarbonitrile
sc-323198	4-Methoxy-3,3',4'-trifluorobenzophenone
sc-232819	4-Methoxy-3-nitrobenzotrifluoride
sc-261038A	3-Methoxy-4-methylbenzonitrile
sc-262053	4-Methoxy-3-nitrobenzonitrile
sc-349573C	4-methoxy-3-methylaniline

Catalog	Name
RNA94207	4-Methoxy-3-[ (4-nitrophenyl) methoxy]benzaldehyde
166148	(R) -3-[[N- (1-Hydroxymethyl-2-phenylethyl) amino]methyl]-4-nitrobenzenecarbonitrile
429898-01	4-[[4- (Acetyloxy) -3-methoxyphenyl]methoxy]-3-methoxy-benzaldehyde
OR1076654-01	3-Methoxy-4- ((methylsulfonyl) methoxy) benzaldehyde
OR83812-01	3-Methoxy-4-[ (pyridin-4-yl) methoxy]benzaldehyde
PC107345	3-Methoxy-4,4,4-trifluorobutanamide
FM70945-01	3-Methoxy-4-methylbenzamide
FM70781-01	4-Methoxy-3-nitroaniline
FM09694-01	4-Methoxy-3-nitropyridine
TN7607-01	3-Methoxy-4-hydroxyphenylglycol