2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile

C14H17NO2 — CID 142307384

IUPAC2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile
SMILESC[C@]12CC(CO)=CCC(CC#N)C1C=CC2=O
InChIInChI=1S/C14H17NO2/c1-14-8-10(9-16)2-3-11(6-7-15)12(14)4-5-13(14)17/h2,4-5,11-12,16H,3,6,8-9H2,1H3/t11?,12?,14-/m0/s1
InChIKeyDXDLGHCEJNUCQX-YIZWMMSDSA-N
MW231.29 g/mol
LogP1.99
Rot. Bonds2

About 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile

2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile (PubChem CID 142307384) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile
PubChem CID142307384
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile
SMILESC[C@]12CC(CO)=CCC(CC#N)C1C=CC2=O
InChIInChI=1S/C14H17NO2/c1-14-8-10(9-16)2-3-11(6-7-15)12(14)4-5-13(14)17/h2,4-5,11-12,16H,3,6,8-9H2,1H3/t11?,12?,14-/m0/s1
InChIKeyDXDLGHCEJNUCQX-YIZWMMSDSA-N
XLogP1.99
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-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-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile?
The IUPAC name of 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile (CID 142307384) is 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile.
What is the SMILES notation for 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile?
The canonical SMILES for 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile is C[C@]12CC(CO)=CCC(CC#N)C1C=CC2=O.
What is the InChIKey of 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile?
The InChIKey is DXDLGHCEJNUCQX-YIZWMMSDSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14-8-10(9-16)2-3-11(6-7-15)12(14)4-5-13(14)17/h2,4-5,11-12,16H,3,6,8-9H2,1H3/t11?,12?,14-/m0/s1.
What are the key properties of 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile?
2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile has a molecular weight of 231.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8aS)-7-(hydroxymethyl)-8a-methyl-1-oxo-3a,4,5,8-tetrahydroazulen-4-yl]acetonitrile is sourced from PubChem (CID 142307384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).