2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile

C16H12N2O3 — CID 82357369

IUPAC2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(=O)oc2cc(CO)ccc21
InChIInChI=1S/C16H12N2O3/c17-8-12-3-1-2-4-13(12)9-18-14-6-5-11(10-19)7-15(14)21-16(18)20/h1-7,19H,9-10H2
InChIKeyHTDCGVUWUMPBDJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.01
Rot. Bonds3

About 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile

2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile (PubChem CID 82357369) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
PubChem CID82357369
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1Cn1c(=O)oc2cc(CO)ccc21
InChIInChI=1S/C16H12N2O3/c17-8-12-3-1-2-4-13(12)9-18-14-6-5-11(10-19)7-15(14)21-16(18)20/h1-7,19H,9-10H2
InChIKeyHTDCGVUWUMPBDJ-UHFFFAOYSA-N
XLogP2.01
TPSA79.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 8986663
2-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 82344597
5-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]furan-2-carboxylic acid
CID 82357412
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
2-[(6-amino-2-oxo-1,3-benzoxazol-3-yl)methyl]-4-fluorobenzonitrile
CID 107905067
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
CID 82338216
3-(2,2-dimethoxyethyl)-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357403
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
3-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357408
2-[(6-acetyl-2-oxo-1,3-benzoxazol-3-yl)methyl]benzoic acid
CID 94723457
propan-2-yl 2-[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 82357335
6-hydroxy-3-[(2-methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 129087851

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile (CID 82357369) is 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile is N#Cc1ccccc1Cn1c(=O)oc2cc(CO)ccc21.
What is the InChIKey of 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile?
The InChIKey is HTDCGVUWUMPBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-8-12-3-1-2-4-13(12)9-18-14-6-5-11(10-19)7-15(14)21-16(18)20/h1-7,19H,9-10H2.
What are the key properties of 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile?
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile has a molecular weight of 280.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile is sourced from PubChem (CID 82357369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).