4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile

C12H6BrClN4O2 — CID 107800069

IUPAC4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6BrClN4O2/c13-8-2-1-7(6-15)9(5-8)16-12-10(18(19)20)3-4-11(14)17-12/h1-5H,(H,16,17)
InChIKeyALGQZLARJHYBDQ-UHFFFAOYSA-N
MW353.56 g/mol
LogP4.02
Rot. Bonds3

About 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile

4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile (PubChem CID 107800069) has the molecular formula C12H6BrClN4O2 and a molecular weight of 353.56 g/mol. Its IUPAC name is 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
PubChem CID107800069
Molecular FormulaC12H6BrClN4O2
Molecular Weight353.56 g/mol
Exact Mass351.94
IUPAC Name4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H6BrClN4O2/c13-8-2-1-7(6-15)9(5-8)16-12-10(18(19)20)3-4-11(14)17-12/h1-5H,(H,16,17)
InChIKeyALGQZLARJHYBDQ-UHFFFAOYSA-N
XLogP4.02
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(6-amino-3-nitro-2-pyridinyl)amino]-5-bromobenzonitrile
CID 82713499
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-5-fluorobenzonitrile
CID 82015863
4-bromo-2-[(6-chloro-5-nitropyrimidin-4-yl)amino]benzonitrile
CID 107800093
4-chloro-2-[(6-hydrazinyl-3-nitro-2-pyridinyl)amino]benzonitrile
CID 80908944
N-(3-bromo-2-methylphenyl)-6-chloro-3-nitropyridin-2-amine
CID 107636959
6-chloro-N-(2,5-difluorophenyl)-3-nitropyridin-2-amine
CID 43330260
5-bromo-2-chloro-N-(6-chloro-3-nitro-2-pyridinyl)benzamide
CID 104820206
2-N-(4-bromo-2-chlorophenyl)-6-N-methyl-3-nitropyridine-2,6-diamine
CID 80772257
2-N-(4-bromo-2-fluorophenyl)-3-nitropyridine-2,6-diamine
CID 80759954
N-(3-bromo-4-fluorophenyl)-6-chloro-3-nitropyridin-2-amine
CID 113452360
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile (CID 107800069) is 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile is N#Cc1ccc(Br)cc1Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
The InChIKey is ALGQZLARJHYBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClN4O2/c13-8-2-1-7(6-15)9(5-8)16-12-10(18(19)20)3-4-11(14)17-12/h1-5H,(H,16,17).
What are the key properties of 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile?
4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile has a molecular weight of 353.56 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(6-chloro-3-nitro-2-pyridinyl)amino]benzonitrile is sourced from PubChem (CID 107800069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).