2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine

C13H12Br2N4O2 — CID 80781437

IUPAC2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(Nc2ccc(Br)cc2Br)n1
InChIInChI=1S/C13H12Br2N4O2/c1-2-16-12-6-5-11(19(20)21)13(18-12)17-10-4-3-8(14)7-9(10)15/h3-7H,2H2,1H3,(H2,16,17,18)
InChIKeyOCNSFFOXKCSMCK-UHFFFAOYSA-N
MW416.07 g/mol
LogP4.69
Rot. Bonds5

About 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine

2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine (PubChem CID 80781437) has the molecular formula C13H12Br2N4O2 and a molecular weight of 416.07 g/mol. Its IUPAC name is 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
PubChem CID80781437
Molecular FormulaC13H12Br2N4O2
Molecular Weight416.07 g/mol
Exact Mass413.93
IUPAC Name2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(Nc2ccc(Br)cc2Br)n1
InChIInChI=1S/C13H12Br2N4O2/c1-2-16-12-6-5-11(19(20)21)13(18-12)17-10-4-3-8(14)7-9(10)15/h3-7H,2H2,1H3,(H2,16,17,18)
InChIKeyOCNSFFOXKCSMCK-UHFFFAOYSA-N
XLogP4.69
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.07
LogP ≤ 54.69
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-(5-bromo-2-methylphenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80774059
2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 81255899
6-N-ethyl-2-N-(2-ethylphenyl)-3-nitropyridine-2,6-diamine
CID 80750781
2-N-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
2-N-(4-bromo-2-ethylphenyl)-3-nitropyridine-2,6-diamine
CID 81289863
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
6-N-ethyl-2-N-(1-methylcyclopropyl)-3-nitropyridine-2,6-diamine
CID 113486256
6-N-ethyl-2-N-(4-fluoro-3-methylphenyl)-3-nitropyridine-2,6-diamine
CID 80805285
N-ethyl-6-hydrazinyl-3-nitropyridin-2-amine
CID 80932567
2-[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]-N-methylacetamide
CID 80782745
2-N-(4-bromo-2,5-difluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 107608390
2-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80795505

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine (CID 80781437) is 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine is CCNc1ccc([N+](=O)[O-])c(Nc2ccc(Br)cc2Br)n1.
What is the InChIKey of 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
The InChIKey is OCNSFFOXKCSMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N4O2/c1-2-16-12-6-5-11(19(20)21)13(18-12)17-10-4-3-8(14)7-9(10)15/h3-7H,2H2,1H3,(H2,16,17,18).
What are the key properties of 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine has a molecular weight of 416.07 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 80781437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).