2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile

C15H16ClN3O — CID 104715476

IUPAC2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C1CCOCC1
InChIInChI=1S/C15H16ClN3O/c1-10(16)15-18-13-3-2-11(9-17)8-14(13)19(15)12-4-6-20-7-5-12/h2-3,8,10,12H,4-7H2,1H3
InChIKeyMJUVMIWRQHLRGK-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.56
Rot. Bonds2

About 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile

2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile (PubChem CID 104715476) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
PubChem CID104715476
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile
SMILESCC(Cl)c1nc2ccc(C#N)cc2n1C1CCOCC1
InChIInChI=1S/C15H16ClN3O/c1-10(16)15-18-13-3-2-11(9-17)8-14(13)19(15)12-4-6-20-7-5-12/h2-3,8,10,12H,4-7H2,1H3
InChIKeyMJUVMIWRQHLRGK-UHFFFAOYSA-N
XLogP3.56
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-3-(1-methylpiperidin-4-yl)benzimidazole-5-carbonitrile
CID 104715434
2-(1-chloroethyl)-6-fluoro-1-(oxan-4-yl)benzimidazole
CID 62377905
2-(1-chloroethyl)-5-iodo-1-(oxan-4-yl)benzimidazole
CID 66081040
2-(1-chloroethyl)-6-methyl-1-(oxolan-3-yl)benzimidazole
CID 80712856
2-(1-chloroethyl)-3-(oxan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 104715623
2-(1-chloroethyl)-5-fluoro-6-methyl-1-(oxan-4-yl)benzimidazole
CID 103593446
6-chloro-2-(1-chloroethyl)-1-cyclopropylbenzimidazole
CID 115470825
6-chloro-2-(1-chloroethyl)-1-cyclobutylbenzimidazole
CID 115471442
2-(1-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715265
2-(1-chloroethyl)-5-iodo-1-(oxolan-3-yl)benzimidazole
CID 80713559
1-cyclopropyl-2-[(1S)-1-hydroxyethyl]benzimidazole-5-carbonitrile
CID 66263871
2-(1-chloroethyl)-3-piperidin-1-ylbenzimidazole-5-carbonitrile
CID 104715949

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile (CID 104715476) is 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile is CC(Cl)c1nc2ccc(C#N)cc2n1C1CCOCC1.
What is the InChIKey of 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile?
The InChIKey is MJUVMIWRQHLRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c1-10(16)15-18-13-3-2-11(9-17)8-14(13)19(15)12-4-6-20-7-5-12/h2-3,8,10,12H,4-7H2,1H3.
What are the key properties of 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile?
2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile has a molecular weight of 289.77 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-3-(oxan-4-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 104715476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).