4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate

C13H12NO5- — CID 78464300

IUPAC4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
SMILESCC1Oc2ccc(C(=O)CCC(=O)[O-])cc2NC1=O
InChIInChI=1S/C13H13NO5/c1-7-13(18)14-9-6-8(2-4-11(9)19-7)10(15)3-5-12(16)17/h2,4,6-7H,3,5H2,1H3,(H,14,18)(H,16,17)/p-1
InChIKeyIJBIFAWFNMGDCW-UHFFFAOYSA-M
MW262.24 g/mol
LogP0.12
Rot. Bonds4

About 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate

4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate (PubChem CID 78464300) has the molecular formula C13H12NO5- and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate.

Molecular Properties

Compound Name4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
PubChem CID78464300
Molecular FormulaC13H12NO5-
Molecular Weight262.24 g/mol
Exact Mass262.07
IUPAC Name4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate
SMILESCC1Oc2ccc(C(=O)CCC(=O)[O-])cc2NC1=O
InChIInChI=1S/C13H13NO5/c1-7-13(18)14-9-6-8(2-4-11(9)19-7)10(15)3-5-12(16)17/h2,4,6-7H,3,5H2,1H3,(H,14,18)(H,16,17)/p-1
InChIKeyIJBIFAWFNMGDCW-UHFFFAOYSA-M
XLogP0.12
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate with MolForge

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Related Compounds

6-butanoyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162308
6-(2-aminoacetyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82339477
methyl 5-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-5-oxopentanoate
CID 82347021
2-methyl-6-[2-(methylamino)acetyl]-4H-1,4-benzoxazin-3-one
CID 82496236
2-methyl-6-(3,3,3-trifluoropropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340891
6-[2-(ethylamino)acetyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82498658
N,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 116827630
6-(2,2-dimethylpropanoyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43162307
6-(2,2-dimethylcyclopropanecarbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 107000710
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-naphthalen-2-yl-4-oxobutanamide
CID 9147983
2-methyl-6-(pyridine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43340904
2-methyl-6-(pyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110683016

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate?
The IUPAC name of 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate (CID 78464300) is 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate.
What is the SMILES notation for 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate?
The canonical SMILES for 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate is CC1Oc2ccc(C(=O)CCC(=O)[O-])cc2NC1=O.
What is the InChIKey of 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate?
The InChIKey is IJBIFAWFNMGDCW-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO5/c1-7-13(18)14-9-6-8(2-4-11(9)19-7)10(15)3-5-12(16)17/h2,4,6-7H,3,5H2,1H3,(H,14,18)(H,16,17)/p-1.
What are the key properties of 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate?
4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate has a molecular weight of 262.24 g/mol, XLogP of 0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoate is sourced from PubChem (CID 78464300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).