(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid

C12H9ClN2O5 — CID 60941243

IUPAC(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C12H9ClN2O5/c13-6-3-8-9(20-5-11(17)15-8)4-7(6)14-10(16)1-2-12(18)19/h1-4H,5H2,(H,14,16)(H,15,17)(H,18,19)/b2-1+
InChIKeyCXSYHLBCRTWUMX-OWOJBTEDSA-N
MW296.67 g/mol
LogP1.25
Rot. Bonds3

About (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 60941243) has the molecular formula C12H9ClN2O5 and a molecular weight of 296.67 g/mol. Its IUPAC name is (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
PubChem CID60941243
Molecular FormulaC12H9ClN2O5
Molecular Weight296.67 g/mol
Exact Mass296.02
IUPAC Name(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C12H9ClN2O5/c13-6-3-8-9(20-5-11(17)15-8)4-7(6)14-10(16)1-2-12(18)19/h1-4H,5H2,(H,14,16)(H,15,17)(H,18,19)/b2-1+
InChIKeyCXSYHLBCRTWUMX-OWOJBTEDSA-N
XLogP1.25
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 46401712
2-bromo-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 107903711
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide
CID 43705148
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-ethylbutanamide
CID 79813771
(2S)-2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylbutanamide;hydrochloride
CID 119288721
(2S)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-2-carboxamide
CID 61179096
2-(azetidin-3-yl)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 64617792
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-methylpiperidine-3-carboxamide
CID 119944512
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)thiomorpholine-3-carboxamide
CID 82905988
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-hexylurea
CID 47033887

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid (CID 60941243) is (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is CXSYHLBCRTWUMX-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H9ClN2O5/c13-6-3-8-9(20-5-11(17)15-8)4-7(6)14-10(16)1-2-12(18)19/h1-4H,5H2,(H,14,16)(H,15,17)(H,18,19)/b2-1+.
What are the key properties of (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 296.67 g/mol, XLogP of 1.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 60941243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).