4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile

C14H12N4O2 — CID 62981573

IUPAC4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
SMILESCc1cc([N+](=O)[O-])cnc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H12N4O2/c1-10-7-13(18(19)20)9-16-14(10)17(2)12-5-3-11(8-15)4-6-12/h3-7,9H,1-2H3
InChIKeyDRRALSSWGXMQQD-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.94
Rot. Bonds3

About 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile

4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile (PubChem CID 62981573) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
PubChem CID62981573
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile
SMILESCc1cc([N+](=O)[O-])cnc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H12N4O2/c1-10-7-13(18(19)20)9-16-14(10)17(2)12-5-3-11(8-15)4-6-12/h3-7,9H,1-2H3
InChIKeyDRRALSSWGXMQQD-UHFFFAOYSA-N
XLogP2.94
TPSA83.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970404
5-amino-2-(4-cyano-N-methylanilino)pyridine-3-carbonitrile
CID 62983158
5-amino-6-(4-cyano-N-methylanilino)pyridine-3-carbonitrile
CID 103468332
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzonitrile
CID 79727609
4-[(6-hydrazinyl-5-nitropyrimidin-4-yl)-methylamino]benzonitrile
CID 80904305
N'-methyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62688298
methyl 2-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]acetate
CID 62477602
4-[N-methyl-2,4-dinitro-6-(trifluoromethyl)anilino]benzonitrile
CID 13218719
4-(N-methyl-2-nitroanilino)benzonitrile
CID 62983487
(4-cyanophenyl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 46633507
3-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]benzonitrile
CID 62970746
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile?
The IUPAC name of 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile (CID 62981573) is 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile is Cc1cc([N+](=O)[O-])cnc1N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile?
The InChIKey is DRRALSSWGXMQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-10-7-13(18(19)20)9-16-14(10)17(2)12-5-3-11(8-15)4-6-12/h3-7,9H,1-2H3.
What are the key properties of 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile?
4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-methyl-5-nitro-2-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 62981573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).