3,5,6,7-tetrabromo-1H-benzimidazol-2-one

C7H2Br4N2O — CID 56609138

IUPAC3,5,6,7-tetrabromo-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(Br)c(Br)c(Br)cc2n1Br
InChIInChI=1S/C7H2Br4N2O/c8-2-1-3-6(5(10)4(2)9)12-7(14)13(3)11/h1H,(H,12,14)
InChIKeySPVWBWCHRXFOAU-UHFFFAOYSA-N
MW449.72 g/mol
LogP3.78
Rot. Bonds

About 3,5,6,7-tetrabromo-1H-benzimidazol-2-one

3,5,6,7-tetrabromo-1H-benzimidazol-2-one (PubChem CID 56609138) has the molecular formula C7H2Br4N2O and a molecular weight of 449.72 g/mol. Its IUPAC name is 3,5,6,7-tetrabromo-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3,5,6,7-tetrabromo-1H-benzimidazol-2-one
PubChem CID56609138
Molecular FormulaC7H2Br4N2O
Molecular Weight449.72 g/mol
Exact Mass445.69
IUPAC Name3,5,6,7-tetrabromo-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(Br)c(Br)c(Br)cc2n1Br
InChIInChI=1S/C7H2Br4N2O/c8-2-1-3-6(5(10)4(2)9)12-7(14)13(3)11/h1H,(H,12,14)
InChIKeySPVWBWCHRXFOAU-UHFFFAOYSA-N
XLogP3.78
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,7-tetrabromo-1H-benzimidazol-2-one?
The IUPAC name of 3,5,6,7-tetrabromo-1H-benzimidazol-2-one (CID 56609138) is 3,5,6,7-tetrabromo-1H-benzimidazol-2-one.
What is the SMILES notation for 3,5,6,7-tetrabromo-1H-benzimidazol-2-one?
The canonical SMILES for 3,5,6,7-tetrabromo-1H-benzimidazol-2-one is O=c1[nH]c2c(Br)c(Br)c(Br)cc2n1Br.
What is the InChIKey of 3,5,6,7-tetrabromo-1H-benzimidazol-2-one?
The InChIKey is SPVWBWCHRXFOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br4N2O/c8-2-1-3-6(5(10)4(2)9)12-7(14)13(3)11/h1H,(H,12,14).
What are the key properties of 3,5,6,7-tetrabromo-1H-benzimidazol-2-one?
3,5,6,7-tetrabromo-1H-benzimidazol-2-one has a molecular weight of 449.72 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7-tetrabromo-1H-benzimidazol-2-one is sourced from PubChem (CID 56609138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).