2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile

C9H15NO3 — CID 117168302

IUPAC2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(CCCO)OCC(CC#N)O1
InChIInChI=1S/C9H15NO3/c1-9(4-2-6-11)12-7-8(13-9)3-5-10/h8,11H,2-4,6-7H2,1H3
InChIKeyKUZXSGDJZBGFQQ-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.80
Rot. Bonds4

About 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile

2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 117168302) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
PubChem CID117168302
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(CCCO)OCC(CC#N)O1
InChIInChI=1S/C9H15NO3/c1-9(4-2-6-11)12-7-8(13-9)3-5-10/h8,11H,2-4,6-7H2,1H3
InChIKeyKUZXSGDJZBGFQQ-UHFFFAOYSA-N
XLogP0.80
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile (CID 117168302) is 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile is CC1(CCCO)OCC(CC#N)O1.
What is the InChIKey of 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is KUZXSGDJZBGFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(4-2-6-11)12-7-8(13-9)3-5-10/h8,11H,2-4,6-7H2,1H3.
What are the key properties of 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile?
2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 185.22 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 117168302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).