2-amino-4-bromo-6-nitrobenzonitrile

C7H4BrN3O2 — CID 171014490

IUPAC2-amino-4-bromo-6-nitrobenzonitrile
SMILESN#Cc1c(N)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrN3O2/c8-4-1-6(10)5(3-9)7(2-4)11(12)13/h1-2H,10H2
InChIKeyPYHKTIGRPLKXNI-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.81
Rot. Bonds1

About 2-amino-4-bromo-6-nitrobenzonitrile

2-amino-4-bromo-6-nitrobenzonitrile (PubChem CID 171014490) has the molecular formula C7H4BrN3O2 and a molecular weight of 242.03 g/mol. Its IUPAC name is 2-amino-4-bromo-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-amino-4-bromo-6-nitrobenzonitrile
PubChem CID171014490
Molecular FormulaC7H4BrN3O2
Molecular Weight242.03 g/mol
Exact Mass240.95
IUPAC Name2-amino-4-bromo-6-nitrobenzonitrile
SMILESN#Cc1c(N)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C7H4BrN3O2/c8-4-1-6(10)5(3-9)7(2-4)11(12)13/h1-2H,10H2
InChIKeyPYHKTIGRPLKXNI-UHFFFAOYSA-N
XLogP1.81
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-4-bromo-6-nitrobenzonitrile 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

5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
5-bromo-2-nitroaniline;methane
CID 139511978
2-amino-6-chloro-4-nitrobenzonitrile
CID 171015340
5-bromo-3-nitropyridine-2-carbonitrile
CID 2769698
5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
3-amino-4-nitrobenzonitrile
CID 11491982

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-6-nitrobenzonitrile?
The IUPAC name of 2-amino-4-bromo-6-nitrobenzonitrile (CID 171014490) is 2-amino-4-bromo-6-nitrobenzonitrile.
What is the SMILES notation for 2-amino-4-bromo-6-nitrobenzonitrile?
The canonical SMILES for 2-amino-4-bromo-6-nitrobenzonitrile is N#Cc1c(N)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-4-bromo-6-nitrobenzonitrile?
The InChIKey is PYHKTIGRPLKXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O2/c8-4-1-6(10)5(3-9)7(2-4)11(12)13/h1-2H,10H2.
What are the key properties of 2-amino-4-bromo-6-nitrobenzonitrile?
2-amino-4-bromo-6-nitrobenzonitrile has a molecular weight of 242.03 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-6-nitrobenzonitrile is sourced from PubChem (CID 171014490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).