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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Related Compounds

2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
3-[(2,5-dihydroxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 54588508
3-[(3-aminophenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
CID 52941448
3-(2-hydroxy-2-phenylethyl)-5-methyl-1,3-benzoxazol-2-one
CID 91356447
2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 2145483
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[(6-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 143785897
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzoxazole-5-carboxylic acid
CID 82062900

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).