2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile

C16H12N2O2 — CID 82344597

IUPAC2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
SMILESCc1ccc2oc(=O)n(Cc3ccccc3C#N)c2c1
InChIInChI=1S/C16H12N2O2/c1-11-6-7-15-14(8-11)18(16(19)20-15)10-13-5-3-2-4-12(13)9-17/h2-8H,10H2,1H3
InChIKeyGGNLXHOGCOAGDZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.82
Rot. Bonds2

About 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile

2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile (PubChem CID 82344597) has the molecular formula C16H12N2O2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
PubChem CID82344597
Molecular FormulaC16H12N2O2
Molecular Weight264.28 g/mol
Exact Mass264.09
IUPAC Name2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
SMILESCc1ccc2oc(=O)n(Cc3ccccc3C#N)c2c1
InChIInChI=1S/C16H12N2O2/c1-11-6-7-15-14(8-11)18(16(19)20-15)10-13-5-3-2-4-12(13)9-17/h2-8H,10H2,1H3
InChIKeyGGNLXHOGCOAGDZ-UHFFFAOYSA-N
XLogP2.82
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile (CID 82344597) is 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile is Cc1ccc2oc(=O)n(Cc3ccccc3C#N)c2c1.
What is the InChIKey of 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
The InChIKey is GGNLXHOGCOAGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2/c1-11-6-7-15-14(8-11)18(16(19)20-15)10-13-5-3-2-4-12(13)9-17/h2-8H,10H2,1H3.
What are the key properties of 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile?
2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile has a molecular weight of 264.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile is sourced from PubChem (CID 82344597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).