4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid

C11H9NO5 — CID 154142672

IUPAC4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
SMILESNc1ccc(C(=O)OC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C11H9NO5/c12-8-3-1-7(2-4-8)11(16)17-10(15)6-5-9(13)14/h1-6H,12H2,(H,13,14)
InChIKeyLCTSFWJITQIORQ-UHFFFAOYSA-N
MW235.20 g/mol
LogP0.59
Rot. Bonds3

About 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid

4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid (PubChem CID 154142672) has the molecular formula C11H9NO5 and a molecular weight of 235.20 g/mol. Its IUPAC name is 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
PubChem CID154142672
Molecular FormulaC11H9NO5
Molecular Weight235.20 g/mol
Exact Mass235.05
IUPAC Name4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid
SMILESNc1ccc(C(=O)OC(=O)C=CC(=O)O)cc1
InChIInChI=1S/C11H9NO5/c12-8-3-1-7(2-4-8)11(16)17-10(15)6-5-9(13)14/h1-6H,12H2,(H,13,14)
InChIKeyLCTSFWJITQIORQ-UHFFFAOYSA-N
XLogP0.59
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.20
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
CID 57263438
aniline;but-2-enedioic acid
CID 160758978
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[(E)-but-2-enoyl] benzoate
CID 87397529
aniline;dichloro (Z)-but-2-enedioate
CID 174895369
(3-methoxy-3-oxoprop-1-enyl) 4-aminobenzoate
CID 2763954
(2-fluoroacetyl) 4-aminobenzoate;titanium
CID 174868980
(4-aminobenzoyl) 3-aminobenzoate
CID 57114874
(2-methylpropan-2-yl)oxycarbonyl 4-aminobenzoate
CID 157353512
butane;ethyl 4-aminobenzoate
CID 67389405
oxaldehydoyl benzoate
CID 54378501
ethyl 4-aminobenzoate
CID 2337

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid (CID 154142672) is 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid is Nc1ccc(C(=O)OC(=O)C=CC(=O)O)cc1.
What is the InChIKey of 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid?
The InChIKey is LCTSFWJITQIORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c12-8-3-1-7(2-4-8)11(16)17-10(15)6-5-9(13)14/h1-6H,12H2,(H,13,14).
What are the key properties of 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid?
4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid has a molecular weight of 235.20 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobenzoyl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 154142672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).