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

C15H17N3O2 — CID 39158205

IUPAC2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile
SMILESCCC(CC)c1nc2cc3c(cc2n1CC#N)OCO3
InChIInChI=1S/C15H17N3O2/c1-3-10(4-2)15-17-11-7-13-14(20-9-19-13)8-12(11)18(15)6-5-16/h7-8,10H,3-4,6,9H2,1-2H3
InChIKeyRGHMRHVBPMQIHW-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.19
Rot. Bonds4

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

2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile (PubChem CID 39158205) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile
PubChem CID39158205
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile
SMILESCCC(CC)c1nc2cc3c(cc2n1CC#N)OCO3
InChIInChI=1S/C15H17N3O2/c1-3-10(4-2)15-17-11-7-13-14(20-9-19-13)8-12(11)18(15)6-5-16/h7-8,10H,3-4,6,9H2,1-2H3
InChIKeyRGHMRHVBPMQIHW-UHFFFAOYSA-N
XLogP3.19
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-ol
CID 82149592
4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
CID 82145615
2-[2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]ethanamine
CID 94748598
2-[6-(4-chlorophenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]acetonitrile
CID 94748756
3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145847
4-[(6-ethyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)methyl]benzonitrile
CID 39158183
4-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butanenitrile
CID 82150513
4-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butanenitrile
CID 82150499
3-(6-propan-2-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanethioamide
CID 82149870
3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
CID 82145632
1-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)butan-2-amine
CID 82145845
2-methyl-3-(2-propan-2-yl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)propanenitrile
CID 82145842

Frequently Asked Questions

What is the IUPAC name of 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile?
The IUPAC name of 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile (CID 39158205) is 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile.
What is the SMILES notation for 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile?
The canonical SMILES for 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile is CCC(CC)c1nc2cc3c(cc2n1CC#N)OCO3.
What is the InChIKey of 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile?
The InChIKey is RGHMRHVBPMQIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-3-10(4-2)15-17-11-7-13-14(20-9-19-13)8-12(11)18(15)6-5-16/h7-8,10H,3-4,6,9H2,1-2H3.
What are the key properties of 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile?
2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)acetonitrile is sourced from PubChem (CID 39158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).