6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine

C12H11ClN4O3 — CID 3133244

IUPAC6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
SMILESCOc1cccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-20-8-4-2-3-7(5-8)15-12-11(17(18)19)9(14)6-10(13)16-12/h2-6H,1H3,(H3,14,15,16)
InChIKeyCPJHKNFSIJXACD-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.98
Rot. Bonds4

About 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine

6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine (PubChem CID 3133244) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
PubChem CID3133244
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine
SMILESCOc1cccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O3/c1-20-8-4-2-3-7(5-8)15-12-11(17(18)19)9(14)6-10(13)16-12/h2-6H,1H3,(H3,14,15,16)
InChIKeyCPJHKNFSIJXACD-UHFFFAOYSA-N
XLogP2.98
TPSA103.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-N-(4-methoxyphenyl)-3-nitropyridine-2,4-diamine
CID 2846942
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
6-(2,2-dimethylhydrazinyl)-N-(3-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 23482431
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479585
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279
4-N-(2,4-difluorophenyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482538
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
2-N-(2,5-dimethoxyphenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3959628
2-N-(3-chlorophenyl)-5-nitro-4-N-phenylpyrimidine-2,4,6-triamine
CID 3756712
methyl 4-amino-6-chloro-2-(3-methylanilino)pyridine-3-carboxylate
CID 88940219

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine (CID 3133244) is 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine is COc1cccc(Nc2nc(Cl)cc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine?
The InChIKey is CPJHKNFSIJXACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-20-8-4-2-3-7(5-8)15-12-11(17(18)19)9(14)6-10(13)16-12/h2-6H,1H3,(H3,14,15,16).
What are the key properties of 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine?
6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine has a molecular weight of 294.70 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(3-methoxyphenyl)-3-nitropyridine-2,4-diamine is sourced from PubChem (CID 3133244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).