(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid

C13H12N2O5 — CID 60941117

IUPAC(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
SMILESCC1Oc2ccc(NC(=O)/C=C/C(=O)O)cc2NC1=O
InChIInChI=1S/C13H12N2O5/c1-7-13(19)15-9-6-8(2-3-10(9)20-7)14-11(16)4-5-12(17)18/h2-7H,1H3,(H,14,16)(H,15,19)(H,17,18)/b5-4+
InChIKeyYUUQYLFOKQKQFP-SNAWJCMRSA-N
MW276.25 g/mol
LogP0.99
Rot. Bonds3

About (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 60941117) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
PubChem CID60941117
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
SMILESCC1Oc2ccc(NC(=O)/C=C/C(=O)O)cc2NC1=O
InChIInChI=1S/C13H12N2O5/c1-7-13(19)15-9-6-8(2-3-10(9)20-7)14-11(16)4-5-12(17)18/h2-7H,1H3,(H,14,16)(H,15,19)(H,17,18)/b5-4+
InChIKeyYUUQYLFOKQKQFP-SNAWJCMRSA-N
XLogP0.99
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46520996
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enoic acid
CID 115236902
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9146061
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-(prop-2-enoylamino)benzamide
CID 166403537
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46509280
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9147398

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid (CID 60941117) is (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid is CC1Oc2ccc(NC(=O)/C=C/C(=O)O)cc2NC1=O.
What is the InChIKey of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is YUUQYLFOKQKQFP-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7-13(19)15-9-6-8(2-3-10(9)20-7)14-11(16)4-5-12(17)18/h2-7H,1H3,(H,14,16)(H,15,19)(H,17,18)/b5-4+.
What are the key properties of (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 276.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60941117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).