1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile

C14H16ClN3 — CID 104719194

IUPAC1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
SMILESCCC(C)n1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H16ClN3/c1-3-10(2)18-12-6-4-5-11(9-16)14(12)17-13(18)7-8-15/h4-6,10H,3,7-8H2,1-2H3
InChIKeyDBUJYLMFXGKGRH-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.66
Rot. Bonds4

About 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile

1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile (PubChem CID 104719194) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
PubChem CID104719194
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile
SMILESCCC(C)n1c(CCCl)nc2c(C#N)cccc21
InChIInChI=1S/C14H16ClN3/c1-3-10(2)18-12-6-4-5-11(9-16)14(12)17-13(18)7-8-15/h4-6,10H,3,7-8H2,1-2H3
InChIKeyDBUJYLMFXGKGRH-UHFFFAOYSA-N
XLogP3.66
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile?
The IUPAC name of 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile (CID 104719194) is 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile?
The canonical SMILES for 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile is CCC(C)n1c(CCCl)nc2c(C#N)cccc21.
What is the InChIKey of 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile?
The InChIKey is DBUJYLMFXGKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-3-10(2)18-12-6-4-5-11(9-16)14(12)17-13(18)7-8-15/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile?
1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile has a molecular weight of 261.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(2-chloroethyl)benzimidazole-4-carbonitrile is sourced from PubChem (CID 104719194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).