3-(3-chloropropyl)benzimidazole-5-carbonitrile

C11H10ClN3 — CID 118386855

IUPAC3-(3-chloropropyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(CCCCl)c2c1
InChIInChI=1S/C11H10ClN3/c12-4-1-5-15-8-14-10-3-2-9(7-13)6-11(10)15/h2-3,6,8H,1,4-5H2
InChIKeyOHTYBKAILHPPSB-UHFFFAOYSA-N
MW219.68 g/mol
LogP2.54
Rot. Bonds3

About 3-(3-chloropropyl)benzimidazole-5-carbonitrile

3-(3-chloropropyl)benzimidazole-5-carbonitrile (PubChem CID 118386855) has the molecular formula C11H10ClN3 and a molecular weight of 219.68 g/mol. Its IUPAC name is 3-(3-chloropropyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-chloropropyl)benzimidazole-5-carbonitrile
PubChem CID118386855
Molecular FormulaC11H10ClN3
Molecular Weight219.68 g/mol
Exact Mass219.06
IUPAC Name3-(3-chloropropyl)benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2ncn(CCCCl)c2c1
InChIInChI=1S/C11H10ClN3/c12-4-1-5-15-8-14-10-3-2-9(7-13)6-11(10)15/h2-3,6,8H,1,4-5H2
InChIKeyOHTYBKAILHPPSB-UHFFFAOYSA-N
XLogP2.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.68
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 853038
CID 853038
CID 485094
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CID 962387
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CID 563347
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CID 755572
CID 755572
CID 683409
CID 683409
CID 223906
CID 223906
CID 3020241
CID 3020241
CID 11242036
CID 11242036
CID 409927
CID 409927
CID 571156
CID 571156
CID 1504955
CID 1504955

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)benzimidazole-5-carbonitrile?
The IUPAC name of 3-(3-chloropropyl)benzimidazole-5-carbonitrile (CID 118386855) is 3-(3-chloropropyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-(3-chloropropyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 3-(3-chloropropyl)benzimidazole-5-carbonitrile is N#Cc1ccc2ncn(CCCCl)c2c1.
What is the InChIKey of 3-(3-chloropropyl)benzimidazole-5-carbonitrile?
The InChIKey is OHTYBKAILHPPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3/c12-4-1-5-15-8-14-10-3-2-9(7-13)6-11(10)15/h2-3,6,8H,1,4-5H2.
What are the key properties of 3-(3-chloropropyl)benzimidazole-5-carbonitrile?
3-(3-chloropropyl)benzimidazole-5-carbonitrile has a molecular weight of 219.68 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 118386855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).