4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile

C19H22N2O2 — CID 68916668

IUPAC4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile
SMILESCC(C)C(=CC#N)c1ccc2c(c1)C1(CCCCC1)OC(=O)N2
InChIInChI=1S/C19H22N2O2/c1-13(2)15(8-11-20)14-6-7-17-16(12-14)19(23-18(22)21-17)9-4-3-5-10-19/h6-8,12-13H,3-5,9-10H2,1-2H3,(H,21,22)
InChIKeyQJDHTQZZMSVGHI-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.97
Rot. Bonds2

About 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile

4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile (PubChem CID 68916668) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile.

Molecular Properties

Compound Name4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile
PubChem CID68916668
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile
SMILESCC(C)C(=CC#N)c1ccc2c(c1)C1(CCCCC1)OC(=O)N2
InChIInChI=1S/C19H22N2O2/c1-13(2)15(8-11-20)14-6-7-17-16(12-14)19(23-18(22)21-17)9-4-3-5-10-19/h6-8,12-13H,3-5,9-10H2,1-2H3,(H,21,22)
InChIKeyQJDHTQZZMSVGHI-UHFFFAOYSA-N
XLogP4.97
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile 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 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile?
The IUPAC name of 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile (CID 68916668) is 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile.
What is the SMILES notation for 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile?
The canonical SMILES for 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile is CC(C)C(=CC#N)c1ccc2c(c1)C1(CCCCC1)OC(=O)N2.
What is the InChIKey of 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile?
The InChIKey is QJDHTQZZMSVGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13(2)15(8-11-20)14-6-7-17-16(12-14)19(23-18(22)21-17)9-4-3-5-10-19/h6-8,12-13H,3-5,9-10H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile?
4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile has a molecular weight of 310.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(2-oxospiro[1H-3,1-benzoxazine-4,1'-cyclohexane]-6-yl)pent-2-enenitrile is sourced from PubChem (CID 68916668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).