3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal

C13H13NO4 — CID 82479708

IUPAC3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
SMILESCC1Oc2ccc(C(=O)CC=O)cc2N(C)C1=O
InChIInChI=1S/C13H13NO4/c1-8-13(17)14(2)10-7-9(11(16)5-6-15)3-4-12(10)18-8/h3-4,6-8H,5H2,1-2H3
InChIKeyXMTDSNQZNNLEGV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.20
Rot. Bonds3

About 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal

3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal (PubChem CID 82479708) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
PubChem CID82479708
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal
SMILESCC1Oc2ccc(C(=O)CC=O)cc2N(C)C1=O
InChIInChI=1S/C13H13NO4/c1-8-13(17)14(2)10-7-9(11(16)5-6-15)3-4-12(10)18-8/h3-4,6-8H,5H2,1-2H3
InChIKeyXMTDSNQZNNLEGV-UHFFFAOYSA-N
XLogP1.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 30772175
6-benzoyl-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714874
6-(4-chlorobenzoyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 44714875
(2R)-6-[(2S)-2-chloropropanoyl]-2,4-dimethyl-1,4-benzoxazin-3-one
CID 7536483
2,4-dimethyl-6-[2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100944
2,4-dimethyl-6-[2-(propan-2-ylamino)propanoyl]-1,4-benzoxazin-3-one
CID 82100941
6-(2,6-dimethylpiperidine-1-carbonyl)-2,4-dimethyl-1,4-benzoxazin-3-one
CID 110683186
(2S)-2,4-dimethyl-6-(piperidine-4-carbonyl)-1,4-benzoxazin-3-one
CID 51713867
5-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255670
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
N-[(2-chlorophenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683170

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal?
The IUPAC name of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal (CID 82479708) is 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal.
What is the SMILES notation for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal?
The canonical SMILES for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal is CC1Oc2ccc(C(=O)CC=O)cc2N(C)C1=O.
What is the InChIKey of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal?
The InChIKey is XMTDSNQZNNLEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-13(17)14(2)10-7-9(11(16)5-6-15)3-4-12(10)18-8/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal?
3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal has a molecular weight of 247.25 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanal is sourced from PubChem (CID 82479708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).