4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile

C18H15N3O2 — CID 39158183

IUPAC4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
SMILESCCc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCO3
InChIInChI=1S/C18H15N3O2/c1-2-18-20-14-7-16-17(23-11-22-16)8-15(14)21(18)10-13-5-3-12(9-19)4-6-13/h3-8H,2,10-11H2,1H3
InChIKeyBCHXPCUONUICNS-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.25
Rot. Bonds3

About 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile

4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile (PubChem CID 39158183) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
PubChem CID39158183
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
SMILESCCc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCO3
InChIInChI=1S/C18H15N3O2/c1-2-18-20-14-7-16-17(23-11-22-16)8-15(14)21(18)10-13-5-3-12(9-19)4-6-13/h3-8H,2,10-11H2,1H3
InChIKeyBCHXPCUONUICNS-UHFFFAOYSA-N
XLogP3.25
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(5,6-dichloro-2-ethylbenzimidazol-1-yl)methyl]benzonitrile
CID 39158119
5-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]furan-2-carboxylic acid
CID 94748533
4-[(6-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]aniline
CID 82150109
4-[[5-ethyl-2-(hydroxymethyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82333781
4-[[6-(2-methylpropyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]methyl]aniline
CID 82150111
4-[[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]methyl]benzonitrile
CID 82149266
4-[(2-propyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)methyl]aniline
CID 82150113
[4-[(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]phenyl]methanamine
CID 82150145
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile
CID 39158205
4-[(2-amino-5,6-dimethylbenzimidazol-1-yl)methyl]benzonitrile
CID 82359067
4-[(2-tert-butyl-5,6-difluorobenzimidazol-1-yl)methyl]benzonitrile
CID 82149265

Frequently Asked Questions

What is the IUPAC name of 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile (CID 39158183) is 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile is CCc1nc2cc3c(cc2n1Cc1ccc(C#N)cc1)OCO3.
What is the InChIKey of 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile?
The InChIKey is BCHXPCUONUICNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-2-18-20-14-7-16-17(23-11-22-16)8-15(14)21(18)10-13-5-3-12(9-19)4-6-13/h3-8H,2,10-11H2,1H3.
What are the key properties of 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile?
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile has a molecular weight of 305.34 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile is sourced from PubChem (CID 39158183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).