2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile

C16H10ClN3O2 — CID 94748756

IUPAC2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile
SMILESN#CCn1c(-c2ccc(Cl)cc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C16H10ClN3O2/c17-11-3-1-10(2-4-11)16-19-12-7-14-15(22-9-21-14)8-13(12)20(16)6-5-18/h1-4,7-8H,6,9H2
InChIKeyPRJMSJUHJOAXBI-UHFFFAOYSA-N
MW311.73 g/mol
LogP3.61
Rot. Bonds2

About 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile

2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile (PubChem CID 94748756) has the molecular formula C16H10ClN3O2 and a molecular weight of 311.73 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile
PubChem CID94748756
Molecular FormulaC16H10ClN3O2
Molecular Weight311.73 g/mol
Exact Mass311.05
IUPAC Name2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile
SMILESN#CCn1c(-c2ccc(Cl)cc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C16H10ClN3O2/c17-11-3-1-10(2-4-11)16-19-12-7-14-15(22-9-21-14)8-13(12)20(16)6-5-18/h1-4,7-8H,6,9H2
InChIKeyPRJMSJUHJOAXBI-UHFFFAOYSA-N
XLogP3.61
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
CID 94748714
4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
CID 82150504
2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile
CID 39158205
3-(6-pyridin-4-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149606
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
2-[6-chloro-2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]acetonitrile
CID 82143724
2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 94750264
2-[5,6-difluoro-2-(3-methylphenyl)benzimidazol-1-yl]acetonitrile
CID 82146203
3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile
CID 82145710
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
2-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetic acid
CID 94748671
2-[2-(4-chlorophenyl)-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145276

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile?
The IUPAC name of 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile (CID 94748756) is 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile?
The canonical SMILES for 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile is N#CCn1c(-c2ccc(Cl)cc2)nc2cc3c(cc21)OCO3.
What is the InChIKey of 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile?
The InChIKey is PRJMSJUHJOAXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3O2/c17-11-3-1-10(2-4-11)16-19-12-7-14-15(22-9-21-14)8-13(12)20(16)6-5-18/h1-4,7-8H,6,9H2.
What are the key properties of 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile?
2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile has a molecular weight of 311.73 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile is sourced from PubChem (CID 94748756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).