(E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid

C12H9NO5 — CID 1472691

IUPAC(E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H9NO5/c14-9(2-4-12(16)17)7-1-3-10-8(5-7)13-11(15)6-18-10/h1-5H,6H2,(H,13,15)(H,16,17)/b4-2+
InChIKeyPKUSHMFPTILMCD-DUXPYHPUSA-N
MW247.21 g/mol
LogP0.84
Rot. Bonds3

About (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid

(E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid (PubChem CID 1472691) has the molecular formula C12H9NO5 and a molecular weight of 247.21 g/mol. Its IUPAC name is (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid
PubChem CID1472691
Molecular FormulaC12H9NO5
Molecular Weight247.21 g/mol
Exact Mass247.05
IUPAC Name(E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H9NO5/c14-9(2-4-12(16)17)7-1-3-10-8(5-7)13-11(15)6-18-10/h1-5H,6H2,(H,13,15)(H,16,17)/b4-2+
InChIKeyPKUSHMFPTILMCD-DUXPYHPUSA-N
XLogP0.84
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 2764458
3-[(5-Acetyl-2-Ethoxyphenyl)carbamoyl]benzoic Acid
CID 91808023
methyl 4-[(Z)-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-ylidene)methyl]benzoate
CID 24762081
Methyl (6-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)acetate
CID 4430867
Bagremycin B
CID 10447329
Acetamide, 2-(4-acetylphenoxy)-N-phenyl-
CID 204987
2H-1,4-Benzoxazine-3(4H)-one, 6-methyl-
CID 2763839
6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
N-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl}acetamide
CID 2728500
2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-carbohydrazide
CID 3221165

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid (CID 1472691) is (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid is O=C(O)/C=C/C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid?
The InChIKey is PKUSHMFPTILMCD-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H9NO5/c14-9(2-4-12(16)17)7-1-3-10-8(5-7)13-11(15)6-18-10/h1-5H,6H2,(H,13,15)(H,16,17)/b4-2+.
What are the key properties of (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid?
(E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid has a molecular weight of 247.21 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)but-2-enoic acid is sourced from PubChem (CID 1472691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).