4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

C13H13NO5 — CID 15599397

IUPAC4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCc1cc2c(cc1C(=O)CCC(=O)O)NC(=O)CO2
InChIInChI=1S/C13H13NO5/c1-7-4-11-9(14-12(16)6-19-11)5-8(7)10(15)2-3-13(17)18/h4-5H,2-3,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyFLTSRQUOFVJVJX-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.37
Rot. Bonds4

About 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid

4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (PubChem CID 15599397) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
PubChem CID15599397
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCc1cc2c(cc1C(=O)CCC(=O)O)NC(=O)CO2
InChIInChI=1S/C13H13NO5/c1-7-4-11-9(14-12(16)6-19-11)5-8(7)10(15)2-3-13(17)18/h4-5H,2-3,6H2,1H3,(H,14,16)(H,17,18)
InChIKeyFLTSRQUOFVJVJX-UHFFFAOYSA-N
XLogP1.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-5-oxopentanoic acid
CID 43330640
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417
2-[methyl-[(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]amino]acetic acid
CID 17175027
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 61006659
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid
CID 70061390
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 41239539
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344

Frequently Asked Questions

What is the IUPAC name of 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid (CID 15599397) is 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is Cc1cc2c(cc1C(=O)CCC(=O)O)NC(=O)CO2.
What is the InChIKey of 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
The InChIKey is FLTSRQUOFVJVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-7-4-11-9(14-12(16)6-19-11)5-8(7)10(15)2-3-13(17)18/h4-5H,2-3,6H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid?
4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 15599397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).