4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid

C10H7NO6 — CID 911021

IUPAC4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-1-3-7(4-2-6)11(16)17/h1-5,12H,(H,14,15)
InChIKeyLIZDEJWWVYPVED-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.15
Rot. Bonds4

About 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid

4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid (PubChem CID 911021) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
PubChem CID911021
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-1-3-7(4-2-6)11(16)17/h1-5,12H,(H,14,15)
InChIKeyLIZDEJWWVYPVED-UHFFFAOYSA-N
XLogP1.15
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-amino-2-(4-nitrophenyl)-4-oxobut-2-enoic acid
CID 19910829
4-(4-nitrophenyl)-2-oxobut-3-enoic acid
CID 71363247
(Z)-3-bromo-3-(4-nitrophenyl)prop-2-enoate
CID 6931856
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;trimethylsilane
CID 175438853
4-nitrobenzoate;vanadium
CID 172712620
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
1-hydroxy-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)penta-1,4-dien-3-one
CID 71835130
(Z)-4-[3-[bis[(3-nitrophenyl)methyl]amino]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 57328940
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
The IUPAC name of 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid (CID 911021) is 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
The InChIKey is LIZDEJWWVYPVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-8(5-9(13)10(14)15)6-1-3-7(4-2-6)11(16)17/h1-5,12H,(H,14,15).
What are the key properties of 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid has a molecular weight of 237.17 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(4-nitrophenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 911021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).