2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile

C13H20ClNO — CID 102900733

IUPAC2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile
SMILESN#CC(CCl)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C13H20ClNO/c14-9-11(10-15)8-12-4-7-13(16-12)5-2-1-3-6-13/h11-12H,1-9H2
InChIKeyNWDDVGTYOABDPS-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.64
Rot. Bonds3

About 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile

2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile (PubChem CID 102900733) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile.

Molecular Properties

Compound Name2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile
PubChem CID102900733
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile
SMILESN#CC(CCl)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C13H20ClNO/c14-9-11(10-15)8-12-4-7-13(16-12)5-2-1-3-6-13/h11-12H,1-9H2
InChIKeyNWDDVGTYOABDPS-UHFFFAOYSA-N
XLogP3.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-(3-chloro-2-methylbutyl)-1-oxaspiro[4.5]decane
CID 102899907
2-[3-chloro-2-(2-chlorophenyl)propyl]-1-oxaspiro[4.5]decane
CID 102902317
1-oxaspiro[4.7]dodecan-2-ylmethanamine
CID 130583709
2-[3-chloro-2-(4-methylphenyl)propyl]-1-oxaspiro[4.4]nonane
CID 102902263
1-chloro-3-methyl-N-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-2-amine
CID 102900844
2-cyclopentyl-3-(1-oxaspiro[4.5]decan-2-yl)propan-1-ol
CID 102902071
(2R)-2-amino-3-(1-oxaspiro[4.5]decan-2-yl)propanoic acid
CID 106702778
3,3-dimethyl-2-(1-oxaspiro[4.5]decan-2-ylmethyl)butan-1-amine
CID 102900494
2-(3-chloro-2,2-dimethylpropyl)-1-oxaspiro[4.5]decane
CID 102902077
1-chloro-N-(1-oxaspiro[4.4]nonan-2-ylmethyl)butan-2-amine
CID 102900785
1-(cyclopropylamino)-3-(1-oxaspiro[4.5]decan-2-yl)propan-2-ol
CID 102901951
2-[2-(chloromethyl)-2-methylbut-3-enyl]-1-oxaspiro[4.5]decane
CID 102902372

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile?
The IUPAC name of 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile (CID 102900733) is 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile.
What is the SMILES notation for 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile?
The canonical SMILES for 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile is N#CC(CCl)CC1CCC2(CCCCC2)O1.
What is the InChIKey of 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile?
The InChIKey is NWDDVGTYOABDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c14-9-11(10-15)8-12-4-7-13(16-12)5-2-1-3-6-13/h11-12H,1-9H2.
What are the key properties of 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile?
2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile has a molecular weight of 241.76 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-(1-oxaspiro[4.5]decan-2-yl)propanenitrile is sourced from PubChem (CID 102900733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).