2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile

C16H18ClN3O — CID 104715445

IUPAC2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESCC(C1CCCO1)n1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H18ClN3O/c1-11(15-3-2-8-21-15)20-14-9-12(10-18)4-5-13(14)19-16(20)6-7-17/h4-5,9,11,15H,2-3,6-8H2,1H3
InChIKeyMQKRXCYLKCPRCM-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.43
Rot. Bonds4

About 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile

2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile (PubChem CID 104715445) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
PubChem CID104715445
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile
SMILESCC(C1CCCO1)n1c(CCCl)nc2ccc(C#N)cc21
InChIInChI=1S/C16H18ClN3O/c1-11(15-3-2-8-21-15)20-14-9-12(10-18)4-5-13(14)19-16(20)6-7-17/h4-5,9,11,15H,2-3,6-8H2,1H3
InChIKeyMQKRXCYLKCPRCM-UHFFFAOYSA-N
XLogP3.43
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The IUPAC name of 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile (CID 104715445) is 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile is CC(C1CCCO1)n1c(CCCl)nc2ccc(C#N)cc21.
What is the InChIKey of 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
The InChIKey is MQKRXCYLKCPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(15-3-2-8-21-15)20-14-9-12(10-18)4-5-13(14)19-16(20)6-7-17/h4-5,9,11,15H,2-3,6-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile?
2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile has a molecular weight of 303.79 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-3-[1-(oxolan-2-yl)ethyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).