2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

C12H10BrClN4O2 — CID 107617867

IUPAC2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C12H10BrClN4O2/c1-15-11-5-4-10(18(19)20)12(17-11)16-7-2-3-8(13)9(14)6-7/h2-6H,1H3,(H2,15,16,17)
InChIKeyMASBRWWUAXPYCI-UHFFFAOYSA-N
MW357.60 g/mol
LogP4.19
Rot. Bonds4

About 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 107617867) has the molecular formula C12H10BrClN4O2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID107617867
Molecular FormulaC12H10BrClN4O2
Molecular Weight357.60 g/mol
Exact Mass355.97
IUPAC Name2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2ccc(Br)c(Cl)c2)n1
InChIInChI=1S/C12H10BrClN4O2/c1-15-11-5-4-10(18(19)20)12(17-11)16-7-2-3-8(13)9(14)6-7/h2-6H,1H3,(H2,15,16,17)
InChIKeyMASBRWWUAXPYCI-UHFFFAOYSA-N
XLogP4.19
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 54.19
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-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
6-N-methyl-3-nitro-2-N-(2,4,5-trichlorophenyl)pyridine-2,6-diamine
CID 80748177
2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107617728
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107638954
2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107608390
2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
2-N-(5-chloro-2-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80780190
2-N-(3-bromo-4-chlorophenyl)-3-nitropyridine-2,6-diamine
CID 80855442
N-(4-chloro-3-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 107623697
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 81255899

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (CID 107617867) is 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(Nc2ccc(Br)c(Cl)c2)n1.
What is the InChIKey of 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is MASBRWWUAXPYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4O2/c1-15-11-5-4-10(18(19)20)12(17-11)16-7-2-3-8(13)9(14)6-7/h2-6H,1H3,(H2,15,16,17).
What are the key properties of 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 357.60 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 107617867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).