3,6-dibromobenzene-1,2-diamine

C12H12Br4N4 — CID 159857959

IUPAC3,6-dibromobenzene-1,2-diamine
SMILESNc1c(Br)ccc(Br)c1N.Nc1c(Br)ccc(Br)c1N
InChIInChI=1S/2C6H6Br2N2/c2*7-3-1-2-4(8)6(10)5(3)9/h2*1-2H,9-10H2
InChIKeyNQTRUSXJUIOCFP-UHFFFAOYSA-N
MW531.87 g/mol
LogP4.75
Rot. Bonds

About 3,6-dibromobenzene-1,2-diamine

3,6-dibromobenzene-1,2-diamine (PubChem CID 159857959) has the molecular formula C12H12Br4N4 and a molecular weight of 531.87 g/mol. Its IUPAC name is 3,6-dibromobenzene-1,2-diamine.

Molecular Properties

Compound Name3,6-dibromobenzene-1,2-diamine
PubChem CID159857959
Molecular FormulaC12H12Br4N4
Molecular Weight531.87 g/mol
Exact Mass527.78
IUPAC Name3,6-dibromobenzene-1,2-diamine
SMILESNc1c(Br)ccc(Br)c1N.Nc1c(Br)ccc(Br)c1N
InChIInChI=1S/2C6H6Br2N2/c2*7-3-1-2-4(8)6(10)5(3)9/h2*1-2H,9-10H2
InChIKeyNQTRUSXJUIOCFP-UHFFFAOYSA-N
XLogP4.75
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.87
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dibromobenzene-1,2-diamine?
The IUPAC name of 3,6-dibromobenzene-1,2-diamine (CID 159857959) is 3,6-dibromobenzene-1,2-diamine.
What is the SMILES notation for 3,6-dibromobenzene-1,2-diamine?
The canonical SMILES for 3,6-dibromobenzene-1,2-diamine is Nc1c(Br)ccc(Br)c1N.Nc1c(Br)ccc(Br)c1N.
What is the InChIKey of 3,6-dibromobenzene-1,2-diamine?
The InChIKey is NQTRUSXJUIOCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6Br2N2/c2*7-3-1-2-4(8)6(10)5(3)9/h2*1-2H,9-10H2.
What are the key properties of 3,6-dibromobenzene-1,2-diamine?
3,6-dibromobenzene-1,2-diamine has a molecular weight of 531.87 g/mol, XLogP of 4.75, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromobenzene-1,2-diamine is sourced from PubChem (CID 159857959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).