2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile

C17H14N2O3 — CID 82338216

IUPAC2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)COc2ccc(CO)cc21
InChIInChI=1S/C17H14N2O3/c18-8-13-3-1-2-4-14(13)9-19-15-7-12(10-20)5-6-16(15)22-11-17(19)21/h1-7,20H,9-11H2
InChIKeyJGDHVDPOOQLWGP-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.98
Rot. Bonds3

About 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile

2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile (PubChem CID 82338216) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
PubChem CID82338216
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
SMILESN#Cc1ccccc1CN1C(=O)COc2ccc(CO)cc21
InChIInChI=1S/C17H14N2O3/c18-8-13-3-1-2-4-14(13)9-19-15-7-12(10-20)5-6-16(15)22-11-17(19)21/h1-7,20H,9-11H2
InChIKeyJGDHVDPOOQLWGP-UHFFFAOYSA-N
XLogP1.98
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
2-[(5-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 82346063
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338486
4-heptyl-6-(hydroxymethyl)-1,4-benzoxazin-3-one
CID 82338226
2-[(2-oxo-3,4-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 62875457
4-[(1-cyanoindolizin-2-yl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645363
6-amino-4-[(2-bromophenyl)methyl]-1,4-benzoxazin-3-one
CID 43479506
2-[[6-(hydroxymethyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]benzonitrile
CID 82357369
2-[(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)methyl]benzonitrile
CID 43165255
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 114481318
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile?
The IUPAC name of 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile (CID 82338216) is 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)COc2ccc(CO)cc21.
What is the InChIKey of 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile?
The InChIKey is JGDHVDPOOQLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c18-8-13-3-1-2-4-14(13)9-19-15-7-12(10-20)5-6-16(15)22-11-17(19)21/h1-7,20H,9-11H2.
What are the key properties of 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile?
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile has a molecular weight of 294.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 82338216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).