3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one

C16H15NO2 — CID 56695232

IUPAC3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one
SMILESCc1ccc(CN2OCc3ccccc3C2=O)cc1
InChIInChI=1S/C16H15NO2/c1-12-6-8-13(9-7-12)10-17-16(18)15-5-3-2-4-14(15)11-19-17/h2-9H,10-11H2,1H3
InChIKeyLERFLIZMUVZETI-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.08
Rot. Bonds2

About 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one

3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one (PubChem CID 56695232) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one
PubChem CID56695232
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one
SMILESCc1ccc(CN2OCc3ccccc3C2=O)cc1
InChIInChI=1S/C16H15NO2/c1-12-6-8-13(9-7-12)10-17-16(18)15-5-3-2-4-14(15)11-19-17/h2-9H,10-11H2,1H3
InChIKeyLERFLIZMUVZETI-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-1H-2,3-benzoxazin-4-one
CID 134095286
2-[(4-methylphenyl)methyl]-3-sulfanylideneisoindol-1-one
CID 166444706
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
2-[(4-methylphenyl)methyl]-1,2-oxazolidin-3-one
CID 145296557
3-[[2-chloro-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-1H-2,3-benzoxazin-4-one
CID 89003727
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
1-[(4-methylphenyl)methyl]-3H-indol-2-one
CID 82083873
1'-[(4-methylphenyl)methyl]spiro[3H-1,3-benzoxazine-2,3'-azetidine]-4-one
CID 134795302
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
1-[(4-methylphenyl)methyl]pyrrolo[2,3-b]pyridine-2,3-dione
CID 141384491
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one
CID 10042466

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one?
The IUPAC name of 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one (CID 56695232) is 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one.
What is the SMILES notation for 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one?
The canonical SMILES for 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one is Cc1ccc(CN2OCc3ccccc3C2=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one?
The InChIKey is LERFLIZMUVZETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-12-6-8-13(9-7-12)10-17-16(18)15-5-3-2-4-14(15)11-19-17/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one?
3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one has a molecular weight of 253.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methyl]-1H-2,3-benzoxazin-4-one is sourced from PubChem (CID 56695232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).