4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one

C7H2Br4N2O — CID 10389037

IUPAC4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)
InChIKeyBMVNFJCUHHTZQU-UHFFFAOYSA-N
MW449.72 g/mol
LogP3.91
Rot. Bonds

About 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one

4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one (PubChem CID 10389037) has the molecular formula C7H2Br4N2O and a molecular weight of 449.72 g/mol. Its IUPAC name is 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one
PubChem CID10389037
Molecular FormulaC7H2Br4N2O
Molecular Weight449.72 g/mol
Exact Mass445.69
IUPAC Name4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1
InChIInChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14)
InChIKeyBMVNFJCUHHTZQU-UHFFFAOYSA-N
XLogP3.91
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one (CID 10389037) is 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2c(Br)c(Br)c(Br)c(Br)c2[nH]1.
What is the InChIKey of 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one?
The InChIKey is BMVNFJCUHHTZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2Br4N2O/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14).
What are the key properties of 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one?
4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one has a molecular weight of 449.72 g/mol, XLogP of 3.91, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrabromo-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 10389037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).