7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile

C8H6BrN3 — CID 118338121

IUPAC7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile
SMILESN#CN1CNc2cccc(Br)c21
InChIInChI=1S/C8H6BrN3/c9-6-2-1-3-7-8(6)12(4-10)5-11-7/h1-3,11H,5H2
InChIKeySLRMLDWKSWKGBI-UHFFFAOYSA-N
MW224.06 g/mol
LogP2.12
Rot. Bonds

About 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile

7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile (PubChem CID 118338121) has the molecular formula C8H6BrN3 and a molecular weight of 224.06 g/mol. Its IUPAC name is 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile.

Molecular Properties

Compound Name7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile
PubChem CID118338121
Molecular FormulaC8H6BrN3
Molecular Weight224.06 g/mol
Exact Mass222.97
IUPAC Name7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile
SMILESN#CN1CNc2cccc(Br)c21
InChIInChI=1S/C8H6BrN3/c9-6-2-1-3-7-8(6)12(4-10)5-11-7/h1-3,11H,5H2
InChIKeySLRMLDWKSWKGBI-UHFFFAOYSA-N
XLogP2.12
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.06
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile?
The IUPAC name of 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile (CID 118338121) is 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile.
What is the SMILES notation for 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile?
The canonical SMILES for 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile is N#CN1CNc2cccc(Br)c21.
What is the InChIKey of 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile?
The InChIKey is SLRMLDWKSWKGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3/c9-6-2-1-3-7-8(6)12(4-10)5-11-7/h1-3,11H,5H2.
What are the key properties of 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile?
7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile has a molecular weight of 224.06 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2,3-dihydrobenzimidazole-1-carbonitrile is sourced from PubChem (CID 118338121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).