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

C12H9BrClFN4O2 — CID 107617728

IUPAC2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2c(Cl)cc(F)cc2Br)n1
InChIInChI=1S/C12H9BrClFN4O2/c1-16-10-3-2-9(19(20)21)12(17-10)18-11-7(13)4-6(15)5-8(11)14/h2-5H,1H3,(H2,16,17,18)
InChIKeyULRMIRXLVCOKGE-UHFFFAOYSA-N
MW375.59 g/mol
LogP4.33
Rot. Bonds4

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

2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 107617728) has the molecular formula C12H9BrClFN4O2 and a molecular weight of 375.59 g/mol. Its IUPAC name is 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID107617728
Molecular FormulaC12H9BrClFN4O2
Molecular Weight375.59 g/mol
Exact Mass373.96
IUPAC Name2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2c(Cl)cc(F)cc2Br)n1
InChIInChI=1S/C12H9BrClFN4O2/c1-16-10-3-2-9(19(20)21)12(17-10)18-11-7(13)4-6(15)5-8(11)14/h2-5H,1H3,(H2,16,17,18)
InChIKeyULRMIRXLVCOKGE-UHFFFAOYSA-N
XLogP4.33
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.59
LogP ≤ 54.33
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-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107617867
2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107608390
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
6-N-methyl-3-nitro-2-N-(2,4,5-trichlorophenyl)pyridine-2,6-diamine
CID 80748177
2-N-(4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80760716
2-N-(5-fluoro-2-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80762064
2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107638954
2-N-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80785711
2-bromo-4-fluoro-N-methyl-6-nitroaniline
CID 119017200
6-N-(2-chloro-4,6-difluorophenyl)-3-nitropyridine-2,6-diamine
CID 83083529

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (CID 107617728) is 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(Nc2c(Cl)cc(F)cc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is ULRMIRXLVCOKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClFN4O2/c1-16-10-3-2-9(19(20)21)12(17-10)18-11-7(13)4-6(15)5-8(11)14/h2-5H,1H3,(H2,16,17,18).
What are the key properties of 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 375.59 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 107617728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).