2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

C13H13ClN4O2 — CID 107638954

IUPAC2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2cc(C)ccc2Cl)n1
InChIInChI=1S/C13H13ClN4O2/c1-8-3-4-9(14)10(7-8)16-13-11(18(19)20)5-6-12(15-2)17-13/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyRUKIDMPMJGANLC-UHFFFAOYSA-N
MW292.73 g/mol
LogP3.74
Rot. Bonds4

About 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 107638954) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID107638954
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2cc(C)ccc2Cl)n1
InChIInChI=1S/C13H13ClN4O2/c1-8-3-4-9(14)10(7-8)16-13-11(18(19)20)5-6-12(15-2)17-13/h3-7H,1-2H3,(H2,15,16,17)
InChIKeyRUKIDMPMJGANLC-UHFFFAOYSA-N
XLogP3.74
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
6-N-methyl-3-nitro-2-N-(2,4,5-trichlorophenyl)pyridine-2,6-diamine
CID 80748177
2-N-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
2-N-(5-chloro-2-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80780190
2-N-(5-fluoro-2-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80762064
2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107617867
2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107608390
2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107617728
2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80785711
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
N-chloro-5-methyl-2-nitroaniline
CID 13272651
N,4-dimethyl-2-nitroaniline;molecular hydrogen
CID 157192400

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (CID 107638954) is 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(Nc2cc(C)ccc2Cl)n1.
What is the InChIKey of 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is RUKIDMPMJGANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-8-3-4-9(14)10(7-8)16-13-11(18(19)20)5-6-12(15-2)17-13/h3-7H,1-2H3,(H2,15,16,17).
What are the key properties of 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 292.73 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 107638954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).