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

C7H8BrClN2 — CID 121232090

IUPAC4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)ccc(Br)c1Cl
InChIInChI=1S/C7H8BrClN2/c1-11-7-5(10)3-2-4(8)6(7)9/h2-3,11H,10H2,1H3
InChIKeyBTFNCANFLQBOHG-UHFFFAOYSA-N
MW235.51 g/mol
LogP2.73
Rot. Bonds1

About 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine

4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine (PubChem CID 121232090) has the molecular formula C7H8BrClN2 and a molecular weight of 235.51 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine
PubChem CID121232090
Molecular FormulaC7H8BrClN2
Molecular Weight235.51 g/mol
Exact Mass233.96
IUPAC Name4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine
SMILESCNc1c(N)ccc(Br)c1Cl
InChIInChI=1S/C7H8BrClN2/c1-11-7-5(10)3-2-4(8)6(7)9/h2-3,11H,10H2,1H3
InChIKeyBTFNCANFLQBOHG-UHFFFAOYSA-N
XLogP2.73
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.51
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine (CID 121232090) is 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine is CNc1c(N)ccc(Br)c1Cl.
What is the InChIKey of 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine?
The InChIKey is BTFNCANFLQBOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2/c1-11-7-5(10)3-2-4(8)6(7)9/h2-3,11H,10H2,1H3.
What are the key properties of 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine?
4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine has a molecular weight of 235.51 g/mol, XLogP of 2.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 121232090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).