3-bromo-5-methoxybenzene-1,2-diamine

C7H9BrN2O — CID 50879058

IUPAC3-bromo-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(N)c(Br)c1
InChIInChI=1S/C7H9BrN2O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,9-10H2,1H3
InChIKeyXUYKLQKZGOEMLY-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.62
Rot. Bonds1

About 3-bromo-5-methoxybenzene-1,2-diamine

3-bromo-5-methoxybenzene-1,2-diamine (PubChem CID 50879058) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 3-bromo-5-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-5-methoxybenzene-1,2-diamine
PubChem CID50879058
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name3-bromo-5-methoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(N)c(Br)c1
InChIInChI=1S/C7H9BrN2O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,9-10H2,1H3
InChIKeyXUYKLQKZGOEMLY-UHFFFAOYSA-N
XLogP1.62
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.07
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxybenzene-1,2-diamine?
The IUPAC name of 3-bromo-5-methoxybenzene-1,2-diamine (CID 50879058) is 3-bromo-5-methoxybenzene-1,2-diamine.
What is the SMILES notation for 3-bromo-5-methoxybenzene-1,2-diamine?
The canonical SMILES for 3-bromo-5-methoxybenzene-1,2-diamine is COc1cc(N)c(N)c(Br)c1.
What is the InChIKey of 3-bromo-5-methoxybenzene-1,2-diamine?
The InChIKey is XUYKLQKZGOEMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-11-4-2-5(8)7(10)6(9)3-4/h2-3H,9-10H2,1H3.
What are the key properties of 3-bromo-5-methoxybenzene-1,2-diamine?
3-bromo-5-methoxybenzene-1,2-diamine has a molecular weight of 217.07 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxybenzene-1,2-diamine is sourced from PubChem (CID 50879058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).