3,4,5,6-tetrabromobenzene-1,2-diamine

C6H4Br4N2 — CID 86039008

IUPAC3,4,5,6-tetrabromobenzene-1,2-diamine
SMILESNc1c(N)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6H4Br4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2
InChIKeyGUTZGGJKCYDTHF-UHFFFAOYSA-N
MW423.73 g/mol
LogP3.90
Rot. Bonds

About 3,4,5,6-tetrabromobenzene-1,2-diamine

3,4,5,6-tetrabromobenzene-1,2-diamine (PubChem CID 86039008) has the molecular formula C6H4Br4N2 and a molecular weight of 423.73 g/mol. Its IUPAC name is 3,4,5,6-tetrabromobenzene-1,2-diamine.

Molecular Properties

Compound Name3,4,5,6-tetrabromobenzene-1,2-diamine
PubChem CID86039008
Molecular FormulaC6H4Br4N2
Molecular Weight423.73 g/mol
Exact Mass419.71
IUPAC Name3,4,5,6-tetrabromobenzene-1,2-diamine
SMILESNc1c(N)c(Br)c(Br)c(Br)c1Br
InChIInChI=1S/C6H4Br4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2
InChIKeyGUTZGGJKCYDTHF-UHFFFAOYSA-N
XLogP3.90
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.73
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromobenzene-1,2-diamine?
The IUPAC name of 3,4,5,6-tetrabromobenzene-1,2-diamine (CID 86039008) is 3,4,5,6-tetrabromobenzene-1,2-diamine.
What is the SMILES notation for 3,4,5,6-tetrabromobenzene-1,2-diamine?
The canonical SMILES for 3,4,5,6-tetrabromobenzene-1,2-diamine is Nc1c(N)c(Br)c(Br)c(Br)c1Br.
What is the InChIKey of 3,4,5,6-tetrabromobenzene-1,2-diamine?
The InChIKey is GUTZGGJKCYDTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Br4N2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H2.
What are the key properties of 3,4,5,6-tetrabromobenzene-1,2-diamine?
3,4,5,6-tetrabromobenzene-1,2-diamine has a molecular weight of 423.73 g/mol, XLogP of 3.90, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromobenzene-1,2-diamine is sourced from PubChem (CID 86039008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).