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

C17H14N2O2 — CID 114481318

IUPAC3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H14N2O2/c1-12-8-13(9-18)6-7-14(12)10-19-15-4-2-3-5-16(15)21-11-17(19)20/h2-8H,10-11H2,1H3
InChIKeyJXHCQNJJYVFGKW-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.79
Rot. Bonds2

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

3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (PubChem CID 114481318) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
PubChem CID114481318
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1C(=O)COc2ccccc21
InChIInChI=1S/C17H14N2O2/c1-12-8-13(9-18)6-7-14(12)10-19-15-4-2-3-5-16(15)21-11-17(19)20/h2-8H,10-11H2,1H3
InChIKeyJXHCQNJJYVFGKW-UHFFFAOYSA-N
XLogP2.79
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(aminomethyl)-2-methylphenyl]methyl]-1,4-benzoxazin-3-one
CID 114479061
4-[(2,6-dioxopiperidin-1-yl)methyl]-3-methylbenzonitrile
CID 114481351
6-iodo-4-[(2-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 79784983
4-(2,3-dihydroindol-1-ylmethyl)-3-methylbenzonitrile
CID 114480954
3-methyl-4-[(4-oxo-2,3-dihydroquinolin-1-yl)methyl]benzonitrile
CID 114482316
3-methyl-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzonitrile
CID 114481344
4-[(2-chloro-4-cyanophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645813
2-[(6-amino-3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile
CID 43479505
4-[2-(2-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 62024634
3-methyl-4-[(4-methyl-2,3-dihydroquinoxalin-1-yl)methyl]benzonitrile
CID 114481209
3-cyano-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]benzohydrazide
CID 9237521
2-[[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]methyl]benzonitrile
CID 82338216

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile (CID 114481318) is 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is Cc1cc(C#N)ccc1CN1C(=O)COc2ccccc21.
What is the InChIKey of 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
The InChIKey is JXHCQNJJYVFGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-12-8-13(9-18)6-7-14(12)10-19-15-4-2-3-5-16(15)21-11-17(19)20/h2-8H,10-11H2,1H3.
What are the key properties of 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile?
3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile has a molecular weight of 278.31 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-oxo-1,4-benzoxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 114481318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).