4-bromo-2-methyl-6-nitroaniline

C7H7BrN2O2 — CID 522679

IUPAC4-bromo-2-methyl-6-nitroaniline
SMILESCc1cc(Br)cc([N+](=O)[O-])c1N
InChIInChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKeyZXFVKFUXKFPUQJ-UHFFFAOYSA-N
MW231.05 g/mol
LogP2.25
Rot. Bonds1

About 4-bromo-2-methyl-6-nitroaniline

4-bromo-2-methyl-6-nitroaniline (PubChem CID 522679) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 4-bromo-2-methyl-6-nitroaniline.

Molecular Properties

Compound Name4-bromo-2-methyl-6-nitroaniline
PubChem CID522679
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name4-bromo-2-methyl-6-nitroaniline
SMILESCc1cc(Br)cc([N+](=O)[O-])c1N
InChIInChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3
InChIKeyZXFVKFUXKFPUQJ-UHFFFAOYSA-N
XLogP2.25
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-bromo-2-methyl-6-nitroaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-6-nitroaniline?
The IUPAC name of 4-bromo-2-methyl-6-nitroaniline (CID 522679) is 4-bromo-2-methyl-6-nitroaniline.
What is the SMILES notation for 4-bromo-2-methyl-6-nitroaniline?
The canonical SMILES for 4-bromo-2-methyl-6-nitroaniline is Cc1cc(Br)cc([N+](=O)[O-])c1N.
What is the InChIKey of 4-bromo-2-methyl-6-nitroaniline?
The InChIKey is ZXFVKFUXKFPUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3.
What are the key properties of 4-bromo-2-methyl-6-nitroaniline?
4-bromo-2-methyl-6-nitroaniline has a molecular weight of 231.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-6-nitroaniline is sourced from PubChem (CID 522679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).