3-bromo-2-N-methylbenzene-1,2-diamine

C7H9BrN2 — CID 59635422

IUPAC3-bromo-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)cccc1Br
InChIInChI=1S/C7H9BrN2/c1-10-7-5(8)3-2-4-6(7)9/h2-4,10H,9H2,1H3
InChIKeyBVQOQXXITQULGQ-UHFFFAOYSA-N
MW201.07 g/mol
LogP2.07
Rot. Bonds1

About 3-bromo-2-N-methylbenzene-1,2-diamine

3-bromo-2-N-methylbenzene-1,2-diamine (PubChem CID 59635422) has the molecular formula C7H9BrN2 and a molecular weight of 201.07 g/mol. Its IUPAC name is 3-bromo-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-2-N-methylbenzene-1,2-diamine
PubChem CID59635422
Molecular FormulaC7H9BrN2
Molecular Weight201.07 g/mol
Exact Mass199.99
IUPAC Name3-bromo-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)cccc1Br
InChIInChI=1S/C7H9BrN2/c1-10-7-5(8)3-2-4-6(7)9/h2-4,10H,9H2,1H3
InChIKeyBVQOQXXITQULGQ-UHFFFAOYSA-N
XLogP2.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-bromo-2-N-methylbenzene-1,2-diamine 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 3-bromo-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 3-bromo-2-N-methylbenzene-1,2-diamine (CID 59635422) is 3-bromo-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 3-bromo-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 3-bromo-2-N-methylbenzene-1,2-diamine is CNc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-N-methylbenzene-1,2-diamine?
The InChIKey is BVQOQXXITQULGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2/c1-10-7-5(8)3-2-4-6(7)9/h2-4,10H,9H2,1H3.
What are the key properties of 3-bromo-2-N-methylbenzene-1,2-diamine?
3-bromo-2-N-methylbenzene-1,2-diamine has a molecular weight of 201.07 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 59635422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).