4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile

C17H16N2O2 — CID 122443039

IUPAC4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H16N2O2/c1-17(2)8-13-16(14(20)9-17)15(21-19-13)7-11-3-5-12(10-18)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyFHWZHRDWLZHCNY-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.29
Rot. Bonds2

About 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile

4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile (PubChem CID 122443039) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile
PubChem CID122443039
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile
SMILESCC1(C)CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C17H16N2O2/c1-17(2)8-13-16(14(20)9-17)15(21-19-13)7-11-3-5-12(10-18)6-4-11/h3-6H,7-9H2,1-2H3
InChIKeyFHWZHRDWLZHCNY-UHFFFAOYSA-N
XLogP3.29
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile 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-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile (CID 122443039) is 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile is CC1(C)CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile?
The InChIKey is FHWZHRDWLZHCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-17(2)8-13-16(14(20)9-17)15(21-19-13)7-11-3-5-12(10-18)6-4-11/h3-6H,7-9H2,1-2H3.
What are the key properties of 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile?
4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-dimethyl-4-oxo-5,7-dihydro-2,1-benzoxazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 122443039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).