2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile

C19H25N — CID 65007551

IUPAC2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile
SMILESCc1ccc(C2(C#N)CC3(CCCCCC3)C2)cc1C
InChIInChI=1S/C19H25N/c1-15-7-8-17(11-16(15)2)19(14-20)12-18(13-19)9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12-13H2,1-2H3
InChIKeyPSETVVRXXMECRY-UHFFFAOYSA-N
MW267.42 g/mol
LogP5.20
Rot. Bonds1

About 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile

2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile (PubChem CID 65007551) has the molecular formula C19H25N and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile
PubChem CID65007551
Molecular FormulaC19H25N
Molecular Weight267.42 g/mol
Exact Mass267.20
IUPAC Name2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile
SMILESCc1ccc(C2(C#N)CC3(CCCCCC3)C2)cc1C
InChIInChI=1S/C19H25N/c1-15-7-8-17(11-16(15)2)19(14-20)12-18(13-19)9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12-13H2,1-2H3
InChIKeyPSETVVRXXMECRY-UHFFFAOYSA-N
XLogP5.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(3,4-dimethylphenyl)spiro[3.6]decane-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-dimethylphenyl)spiro[3.6]decane-2-carbonitrile?
The IUPAC name of 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile (CID 65007551) is 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile.
What is the SMILES notation for 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile?
The canonical SMILES for 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile is Cc1ccc(C2(C#N)CC3(CCCCCC3)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile?
The InChIKey is PSETVVRXXMECRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N/c1-15-7-8-17(11-16(15)2)19(14-20)12-18(13-19)9-5-3-4-6-10-18/h7-8,11H,3-6,9-10,12-13H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile?
2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile has a molecular weight of 267.42 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)spiro[3.6]decane-2-carbonitrile is sourced from PubChem (CID 65007551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).