3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile

C18H15N3O2 — CID 82145710

IUPAC3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile
SMILESN#CCCn1c(Cc2ccccc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C18H15N3O2/c19-7-4-8-21-15-11-17-16(22-12-23-17)10-14(15)20-18(21)9-13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,8-9,12H2
InChIKeyBOTNAFSXQDPZEZ-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.27
Rot. Bonds4

About 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile

3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile (PubChem CID 82145710) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile.

Molecular Properties

Compound Name3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile
PubChem CID82145710
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile
SMILESN#CCCn1c(Cc2ccccc2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C18H15N3O2/c19-7-4-8-21-15-11-17-16(22-12-23-17)10-14(15)20-18(21)9-13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,8-9,12H2
InChIKeyBOTNAFSXQDPZEZ-UHFFFAOYSA-N
XLogP3.27
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-benzyl-5,6-difluorobenzimidazol-1-yl)propanenitrile
CID 82146243
3-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propanenitrile
CID 94748714
3-[2-(2-methylphenyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]propanenitrile
CID 94748994
3-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]propanenitrile
CID 82144754
4-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanenitrile
CID 82150499
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
4-[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]butanenitrile
CID 82150504
3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748726
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
2-[6-(2-phenylethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 82145714
5-(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)pentanoic acid
CID 82150191
2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile
CID 94748756

Frequently Asked Questions

What is the IUPAC name of 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile?
The IUPAC name of 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile (CID 82145710) is 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile.
What is the SMILES notation for 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile?
The canonical SMILES for 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile is N#CCCn1c(Cc2ccccc2)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile?
The InChIKey is BOTNAFSXQDPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2/c19-7-4-8-21-15-11-17-16(22-12-23-17)10-14(15)20-18(21)9-13-5-2-1-3-6-13/h1-3,5-6,10-11H,4,8-9,12H2.
What are the key properties of 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile?
3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile has a molecular weight of 305.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-benzyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanenitrile is sourced from PubChem (CID 82145710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).