3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile

C14H12N4O2 — CID 81138714

IUPAC3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1ccc([N+](=O)[O-])c(NCc2cccc(C#N)c2)n1
InChIInChI=1S/C14H12N4O2/c1-10-5-6-13(18(19)20)14(17-10)16-9-12-4-2-3-11(7-12)8-15/h2-7H,9H2,1H3,(H,16,17)
InChIKeyJEBPLHLXLQWOCV-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.78
Rot. Bonds4

About 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile

3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile (PubChem CID 81138714) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
PubChem CID81138714
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile
SMILESCc1ccc([N+](=O)[O-])c(NCc2cccc(C#N)c2)n1
InChIInChI=1S/C14H12N4O2/c1-10-5-6-13(18(19)20)14(17-10)16-9-12-4-2-3-11(7-12)8-15/h2-7H,9H2,1H3,(H,16,17)
InChIKeyJEBPLHLXLQWOCV-UHFFFAOYSA-N
XLogP2.78
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
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'}

Analyze 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,5-dimethyl-2-nitroanilino)methyl]benzonitrile
CID 62099106
3-[(5-chloro-2-nitroanilino)methyl]benzonitrile
CID 43686029
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
2-[(3-chlorophenyl)methylamino]-6-methylpyridine-3-carbonitrile
CID 62539424
N-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880
6-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-2-amine
CID 81137942
3-[[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]methyl]benzonitrile
CID 80826065
[3-[[(6-chloro-3-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 106197113
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
6-N-ethyl-2-N-[(3-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80771439
N-[(3-chlorophenyl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80919615

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile (CID 81138714) is 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile is Cc1ccc([N+](=O)[O-])c(NCc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is JEBPLHLXLQWOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-10-5-6-13(18(19)20)14(17-10)16-9-12-4-2-3-11(7-12)8-15/h2-7H,9H2,1H3,(H,16,17).
What are the key properties of 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile?
3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 81138714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).