2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile

C17H21NO2 — CID 65003162

IUPAC2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
SMILESCOc1ccc(C2(C#N)CC3(CCCC3)C2)cc1OC
InChIInChI=1S/C17H21NO2/c1-19-14-6-5-13(9-15(14)20-2)17(12-18)10-16(11-17)7-3-4-8-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyUGCVBHJSRPVDJE-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.82
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile

2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile (PubChem CID 65003162) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
PubChem CID65003162
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile
SMILESCOc1ccc(C2(C#N)CC3(CCCC3)C2)cc1OC
InChIInChI=1S/C17H21NO2/c1-19-14-6-5-13(9-15(14)20-2)17(12-18)10-16(11-17)7-3-4-8-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3
InChIKeyUGCVBHJSRPVDJE-UHFFFAOYSA-N
XLogP3.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile 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-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile (CID 65003162) is 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile is COc1ccc(C2(C#N)CC3(CCCC3)C2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile?
The InChIKey is UGCVBHJSRPVDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-19-14-6-5-13(9-15(14)20-2)17(12-18)10-16(11-17)7-3-4-8-16/h5-6,9H,3-4,7-8,10-11H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile?
2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)spiro[3.4]octane-2-carbonitrile is sourced from PubChem (CID 65003162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).