4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione

C16H15NO3 — CID 86746432

IUPAC4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
SMILESCC1=CC=CC2NC(=O)OC(=O)C12Cc1ccccc1
InChIInChI=1S/C16H15NO3/c1-11-6-5-9-13-16(11,14(18)20-15(19)17-13)10-12-7-3-2-4-8-12/h2-9,13H,10H2,1H3,(H,17,19)
InChIKeyIFDSVMPTSBYNCX-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.37
Rot. Bonds2

About 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione

4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione (PubChem CID 86746432) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
PubChem CID86746432
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
SMILESCC1=CC=CC2NC(=O)OC(=O)C12Cc1ccccc1
InChIInChI=1S/C16H15NO3/c1-11-6-5-9-13-16(11,14(18)20-15(19)17-13)10-12-7-3-2-4-8-12/h2-9,13H,10H2,1H3,(H,17,19)
InChIKeyIFDSVMPTSBYNCX-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4a-(2-cyclopropylethyl)-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione
CID 141139471
4,4-dibenzyl-1,3-oxazolidine-2,5-dione
CID 54213931
(4S)-4-benzyl-2,4-dimethyl-1,3-oxazol-5-one
CID 10013127
5-benzyl-5-hydroxy-4-methyl-1H-pyrrol-2-one
CID 134862587
5-benzyl-5-methyl-3-phenyl-2-sulfanylidene-1,3-oxazolidin-4-one
CID 13045960
lithium;4-benzyl-1,3-oxazolidine-2,5-dione;hydride
CID 174305172
3,3-dibenzyl-5-ethylsulfanyl-4-methylfuran-2-one
CID 10521003
5-benzyl-5-methoxy-1H-pyrrol-2-one
CID 131843638
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
(4S,6R,7R,11S,14S)-14-benzyl-4,11,14-trimethyl-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-15-one
CID 11068791
2-[dideuterio(phenyl)methyl]-5,5-dimethyl-1,3-dioxolan-4-one
CID 146169834
5-benzyl-5-ethyl-2-sulfanylideneimidazolidin-4-one
CID 82997586

Frequently Asked Questions

What is the IUPAC name of 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
The IUPAC name of 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione (CID 86746432) is 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione is CC1=CC=CC2NC(=O)OC(=O)C12Cc1ccccc1.
What is the InChIKey of 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
The InChIKey is IFDSVMPTSBYNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-6-5-9-13-16(11,14(18)20-15(19)17-13)10-12-7-3-2-4-8-12/h2-9,13H,10H2,1H3,(H,17,19).
What are the key properties of 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione?
4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione has a molecular weight of 269.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a-benzyl-5-methyl-1,8a-dihydro-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 86746432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).