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

C16H14N2O2 — CID 122462758

IUPAC4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile
SMILESCC1CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H14N2O2/c1-10-6-13-16(14(19)7-10)15(20-18-13)8-11-2-4-12(9-17)5-3-11/h2-5,10H,6-8H2,1H3
InChIKeyVARUDQINDSUBOF-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.90
Rot. Bonds2

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

4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile (PubChem CID 122462758) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile
PubChem CID122462758
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile
SMILESCC1CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H14N2O2/c1-10-6-13-16(14(19)7-10)15(20-18-13)8-11-2-4-12(9-17)5-3-11/h2-5,10H,6-8H2,1H3
InChIKeyVARUDQINDSUBOF-UHFFFAOYSA-N
XLogP2.90
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(6-methyl-4-oxo-6,7-dihydro-5H-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-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile?
The IUPAC name of 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile (CID 122462758) is 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile is CC1CC(=O)c2c(noc2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile?
The InChIKey is VARUDQINDSUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c1-10-6-13-16(14(19)7-10)15(20-18-13)8-11-2-4-12(9-17)5-3-11/h2-5,10H,6-8H2,1H3.
What are the key properties of 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile?
4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile has a molecular weight of 266.30 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 122462758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).