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

C7H9BrN2O — CID 50879057

IUPAC5-bromo-3-methoxybenzene-1,2-diamine
SMILESCOc1cc(Br)cc(N)c1N
InChIInChI=1S/C7H9BrN2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,9-10H2,1H3
InChIKeyISYHXSPNERTWNA-UHFFFAOYSA-N
MW217.07 g/mol
LogP1.62
Rot. Bonds1

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

5-bromo-3-methoxybenzene-1,2-diamine (PubChem CID 50879057) has the molecular formula C7H9BrN2O and a molecular weight of 217.07 g/mol. Its IUPAC name is 5-bromo-3-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-3-methoxybenzene-1,2-diamine
PubChem CID50879057
Molecular FormulaC7H9BrN2O
Molecular Weight217.07 g/mol
Exact Mass215.99
IUPAC Name5-bromo-3-methoxybenzene-1,2-diamine
SMILESCOc1cc(Br)cc(N)c1N
InChIInChI=1S/C7H9BrN2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,9-10H2,1H3
InChIKeyISYHXSPNERTWNA-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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Related Compounds

4-Bromo-2-methoxyaniline
CID 459257
4-Bromo-3-methoxyaniline
CID 7018254
4,5-Dibromo-2-methoxyaniline
CID 911334
3-Methoxybenzene-1,2-diamine
CID 184268
5-Bromo-2-methoxyaniline
CID 3585328
2-Amino-6-Bromo-4-Methoxyphenol
CID 11171982
4-Bromo-5-methoxybenzene-1,2-diamine
CID 13303571
3-Bromo-5-methoxybenzene-1,2-diamine
CID 50879058
3-Bromo-5-methoxyaniline
CID 14998828
4-Bromo-2-ethoxyaniline
CID 15555502
4-Bromo-5-fluoro-2-methoxyaniline
CID 22347298
3-Bromo-2-methoxyaniline
CID 22667735

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methoxybenzene-1,2-diamine?
The IUPAC name of 5-bromo-3-methoxybenzene-1,2-diamine (CID 50879057) is 5-bromo-3-methoxybenzene-1,2-diamine.
What is the SMILES notation for 5-bromo-3-methoxybenzene-1,2-diamine?
The canonical SMILES for 5-bromo-3-methoxybenzene-1,2-diamine is COc1cc(Br)cc(N)c1N.
What is the InChIKey of 5-bromo-3-methoxybenzene-1,2-diamine?
The InChIKey is ISYHXSPNERTWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,9-10H2,1H3.
What are the key properties of 5-bromo-3-methoxybenzene-1,2-diamine?
5-bromo-3-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 5-bromo-3-methoxybenzene-1,2-diamine is sourced from PubChem (CID 50879057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).