2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine

C13H12BrClN4O2 — CID 81255899

IUPAC2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(Nc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C13H12BrClN4O2/c1-2-16-12-6-5-11(19(20)21)13(18-12)17-10-7-8(15)3-4-9(10)14/h3-7H,2H2,1H3,(H2,16,17,18)
InChIKeyYKGCQJLRTANUMT-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.58
Rot. Bonds5

About 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine

2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine (PubChem CID 81255899) has the molecular formula C13H12BrClN4O2 and a molecular weight of 371.62 g/mol. Its IUPAC name is 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
PubChem CID81255899
Molecular FormulaC13H12BrClN4O2
Molecular Weight371.62 g/mol
Exact Mass369.98
IUPAC Name2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
SMILESCCNc1ccc([N+](=O)[O-])c(Nc2cc(Cl)ccc2Br)n1
InChIInChI=1S/C13H12BrClN4O2/c1-2-16-12-6-5-11(19(20)21)13(18-12)17-10-7-8(15)3-4-9(10)14/h3-7H,2H2,1H3,(H2,16,17,18)
InChIKeyYKGCQJLRTANUMT-UHFFFAOYSA-N
XLogP4.58
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.58
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'}

Analyze 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-(2,4-dibromophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80781437
2-N-(5-bromo-2-methylphenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80774059
2-N-(5-chloro-2-fluorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80780190
6-N-ethyl-2-N-(2-ethylphenyl)-3-nitropyridine-2,6-diamine
CID 80750781
6-N-ethyl-2-N-(4-fluoro-3-methylphenyl)-3-nitropyridine-2,6-diamine
CID 80805285
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
N-(2-bromo-5-fluorophenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 107639593
N-(5-chloro-2-methoxyphenyl)-6-hydrazinyl-3-nitropyridin-2-amine
CID 80912402
6-N-ethyl-3-nitro-2-N-propan-2-ylpyridine-2,6-diamine
CID 80765185
N-ethyl-6-hydrazinyl-3-nitropyridin-2-amine
CID 80932567
4-chloro-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]benzonitrile
CID 80908944
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
The IUPAC name of 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine (CID 81255899) is 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine.
What is the SMILES notation for 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
The canonical SMILES for 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine is CCNc1ccc([N+](=O)[O-])c(Nc2cc(Cl)ccc2Br)n1.
What is the InChIKey of 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
The InChIKey is YKGCQJLRTANUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN4O2/c1-2-16-12-6-5-11(19(20)21)13(18-12)17-10-7-8(15)3-4-9(10)14/h3-7H,2H2,1H3,(H2,16,17,18).
What are the key properties of 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine?
2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine has a molecular weight of 371.62 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-bromo-5-chlorophenyl)-6-N-ethyl-3-nitropyridine-2,6-diamine is sourced from PubChem (CID 81255899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).