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

C15H15N3O2 — CID 82145632

IUPAC3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
SMILESCC(C#N)Cn1c(C2CC2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C15H15N3O2/c1-9(6-16)7-18-12-5-14-13(19-8-20-14)4-11(12)17-15(18)10-2-3-10/h4-5,9-10H,2-3,7-8H2,1H3
InChIKeyVXXKSFUUAWHEJQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.80
Rot. Bonds3

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

3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile (PubChem CID 82145632) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
PubChem CID82145632
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile
SMILESCC(C#N)Cn1c(C2CC2)nc2cc3c(cc21)OCO3
InChIInChI=1S/C15H15N3O2/c1-9(6-16)7-18-12-5-14-13(19-8-20-14)4-11(12)17-15(18)10-2-3-10/h4-5,9-10H,2-3,7-8H2,1H3
InChIKeyVXXKSFUUAWHEJQ-UHFFFAOYSA-N
XLogP2.80
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile (CID 82145632) is 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile is CC(C#N)Cn1c(C2CC2)nc2cc3c(cc21)OCO3.
What is the InChIKey of 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile?
The InChIKey is VXXKSFUUAWHEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9(6-16)7-18-12-5-14-13(19-8-20-14)4-11(12)17-15(18)10-2-3-10/h4-5,9-10H,2-3,7-8H2,1H3.
What are the key properties of 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile?
3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile has a molecular weight of 269.30 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopropyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 82145632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).