3-Methyl-4-nitropicolinonitrile

CAT: 0127-OR1066183-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1066183-01Size:100 mg

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CAS Number

30235-13-3

MDL Number

MFCD07374926

Purity

96%

Smiles

N#CC1=NC=CC([N+]([O-])=O)=C1C

Chemical Information

3-Methyl-4-nitropyridine-2-carbonitrile

CAS Number	30235-13-3
PubChem CID	21855725
IUPAC Name	3-methyl-4-nitropyridine-2-carbonitrile
Molecular Formula	C7H5N3O2
Molecular Weight	163.13
XLogP	1.1
Topological Polar Surface Area	82.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	227

SMILES

CC1=C(C=CN=C1C#N)[N+](=O)[O-]

InChI

InChI=1S/C7H5N3O2/c1-5-6(4-8)9-3-2-7(5)10(11)12/h2-3H,1H3

InChIKey

DKPVRRHCWVGYDO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 30235-13-3

CID: 21855725

Formula: C7H5N3O2

MW: 163.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	163.13
XLogP3	1.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	163.038176411
Monoisotopic Mass	163.038176411
Topological Polar Surface Area	82.5 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	227
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
OR302219-01	4-Methyl-5-nitropicolinonitrile
OR1042348-01	3-Chloro-5-nitropicolinonitrile
OR1069623-01	3-Bromo-5-nitropicolinonitrile
PC48748-01	5-Fluoro-3-nitropicolinonitrile
OR110363	Methyl 4-methyl-3-nitrobenzoate
OR30249-01	Methyl 3-methyl-4-nitrobenzoate
OR4811	Methyl 4-methyl-3-benzyloxybenzoate
OR60032	Methyl 4-{4-[ (4-methoxybenzoyl) amino]-3-nitrophenyl}-3-methyl-4-oxobutanoate
OR1040985-01	3-Methyl-4,4'-bipyridine
OR1082649-01	Methyl 3-methyl-4- (methylthio) benzoate

Catalog	Name
435650-01	5-Bromo-3-nitropicolinonitrile
IRB20251	5-Fluoro-3-nitropicolinonitrile
RAA50706-01	Methyl 3-methyl-4-nitrobutanoate
QCA03834-01	Methyl 3-methyl-4-oxobutanoate
FM37971-01	Methyl 3-methyl-4-nitrobenzoate
FM36861-01	Methyl 4-methyl-3-nitrobenzoate
sc-301056A	Methyl 3-methyl-4-nitrobenzenecarboxylate
HKB98076-01	Methyl 3-methyl-4-sulfamoylbenzoate
164917	Methyl 4-Methyl-3-hydroxybenzoate
sc-253028	Methyl 4-methyl-3-oxovalerate