3-Methoxy-2-nitrobenzonitrile

CAT: 0127-OR74003-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR74003-01Size:250 mg

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CAS Number

142596-50-7

MDL Number

MFCD18382535

Purity

97%

Smiles

N#CC1=CC=CC(OC)=C1[N+]([O-])=O

Chemical Information

3-Methoxy-2-nitrobenzonitrile

CAS Number	142596-50-7
PubChem CID	10374991
IUPAC Name	3-methoxy-2-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=CC=CC(=C1[N+](=O)[O-])C#N

InChI

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

InChIKey

OXWWZQUPPXKYQB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 142596-50-7

CID: 10374991

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
OR909773-01	2-Methoxy-3-nitrobenzonitrile
OR61302-01	3-Methoxy-4-nitrobenzonitrile
OR29956-01	4-Methoxy-3-nitrobenzonitrile
OR910730-01	3-methoxy-5-nitrobenzonitrile
OR400055-01	2-Methoxy-5-nitrobenzonitrile
OR345004-01	2-Methoxy-4-nitrobenzonitrile
OR17612-01	5-Methoxy-2-nitrobenzonitrile
OR345089-01	4-Methoxy-2-nitrobenzonitrile
PC50281	3-Fluoro-5-methoxy-2-nitrobenzonitrile
PC100877-01	3-Fluoro-5-methoxy-4-nitrobenzonitrile

Catalog	Name
418563-01	2-Methoxy-3-nitrobenzonitrile
sc-262053	4-Methoxy-3-nitrobenzonitrile
BEA08496-01	2-Methoxy-4-nitrobenzonitrile
sc-232815	4-Methoxy-2-nitrobenzonitrile
sc-308205	2-Methoxy-6-nitrobenzonitrile
436826-01	5-Methoxy-2-nitrobenzonitrile
418598-01	2-Methoxy-5-nitrobenzonitrile
MVB86992-01	3-Fluoro-5-methoxy-4-nitrobenzonitrile
TRC-A612040-5G	4-Amino-2-methoxy-5-nitrobenzonitrile
KHD00603-01	4-Fluoro-5-methoxy-2-nitrobenzonitrile