5-chloro-1H-benzimidazole-4-carbonitrile

C8H4ClN3 — CID 129319161

IUPAC5-chloro-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1c(Cl)ccc2[nH]cnc12
InChIInChI=1S/C8H4ClN3/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-2,4H,(H,11,12)
InChIKeyAPZGHHVCEMXQTC-UHFFFAOYSA-N
MW177.59 g/mol
LogP2.09
Rot. Bonds

About 5-chloro-1H-benzimidazole-4-carbonitrile

5-chloro-1H-benzimidazole-4-carbonitrile (PubChem CID 129319161) has the molecular formula C8H4ClN3 and a molecular weight of 177.59 g/mol. Its IUPAC name is 5-chloro-1H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-1H-benzimidazole-4-carbonitrile
PubChem CID129319161
Molecular FormulaC8H4ClN3
Molecular Weight177.59 g/mol
Exact Mass177.01
IUPAC Name5-chloro-1H-benzimidazole-4-carbonitrile
SMILESN#Cc1c(Cl)ccc2[nH]cnc12
InChIInChI=1S/C8H4ClN3/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-2,4H,(H,11,12)
InChIKeyAPZGHHVCEMXQTC-UHFFFAOYSA-N
XLogP2.09
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1H-benzimidazole-4-carbonitrile?
The IUPAC name of 5-chloro-1H-benzimidazole-4-carbonitrile (CID 129319161) is 5-chloro-1H-benzimidazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-1H-benzimidazole-4-carbonitrile?
The canonical SMILES for 5-chloro-1H-benzimidazole-4-carbonitrile is N#Cc1c(Cl)ccc2[nH]cnc12.
What is the InChIKey of 5-chloro-1H-benzimidazole-4-carbonitrile?
The InChIKey is APZGHHVCEMXQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClN3/c9-6-1-2-7-8(5(6)3-10)12-4-11-7/h1-2,4H,(H,11,12).
What are the key properties of 5-chloro-1H-benzimidazole-4-carbonitrile?
5-chloro-1H-benzimidazole-4-carbonitrile has a molecular weight of 177.59 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 129319161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).