2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

C12H9BrF2N4O2 — CID 107608390

IUPAC2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C12H9BrF2N4O2/c1-16-11-3-2-10(19(20)21)12(18-11)17-9-5-7(14)6(13)4-8(9)15/h2-5H,1H3,(H2,16,17,18)
InChIKeyNTYDCUQENCWXAU-UHFFFAOYSA-N
MW359.13 g/mol
LogP3.82
Rot. Bonds4

About 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine

2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (PubChem CID 107608390) has the molecular formula C12H9BrF2N4O2 and a molecular weight of 359.13 g/mol. Its IUPAC name is 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
PubChem CID107608390
Molecular FormulaC12H9BrF2N4O2
Molecular Weight359.13 g/mol
Exact Mass357.99
IUPAC Name2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
SMILESCNc1ccc([N+](=O)[O-])c(Nc2cc(F)c(Br)cc2F)n1
InChIInChI=1S/C12H9BrF2N4O2/c1-16-11-3-2-10(19(20)21)12(18-11)17-9-5-7(14)6(13)4-8(9)15/h2-5H,1H3,(H2,16,17,18)
InChIKeyNTYDCUQENCWXAU-UHFFFAOYSA-N
XLogP3.82
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.13
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

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-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
2-N-(2-chloro-5-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107531868
2-N-(2-bromo-6-chloro-4-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107617728
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-(4-fluoro-2-methoxyphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80785711
2-N-(4-bromo-3-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107617867
2-N-(2-chloro-5-methylphenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107638954
N-(2-bromo-5-fluorophenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 107639593
6-(4-bromo-3-fluorophenoxy)-N-methyl-5-nitropyridin-2-amine
CID 80877339

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine (CID 107608390) is 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is CNc1ccc([N+](=O)[O-])c(Nc2cc(F)c(Br)cc2F)n1.
What is the InChIKey of 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
The InChIKey is NTYDCUQENCWXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF2N4O2/c1-16-11-3-2-10(19(20)21)12(18-11)17-9-5-7(14)6(13)4-8(9)15/h2-5H,1H3,(H2,16,17,18).
What are the key properties of 2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine?
2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine has a molecular weight of 359.13 g/mol, XLogP of 3.82, 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-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 107608390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).