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

C10H7NO5 — CID 71363247

IUPAC4-(4-nitrophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7NO5/c12-9(10(13)14)6-3-7-1-4-8(5-2-7)11(15)16/h1-6H,(H,13,14)
InChIKeyJXNKXMXIAKGBOX-UHFFFAOYSA-N
MW221.17 g/mol
LogP1.26
Rot. Bonds4

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

4-(4-nitrophenyl)-2-oxobut-3-enoic acid (PubChem CID 71363247) has the molecular formula C10H7NO5 and a molecular weight of 221.17 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-(4-nitrophenyl)-2-oxobut-3-enoic acid
PubChem CID71363247
Molecular FormulaC10H7NO5
Molecular Weight221.17 g/mol
Exact Mass221.03
IUPAC Name4-(4-nitrophenyl)-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H7NO5/c12-9(10(13)14)6-3-7-1-4-8(5-2-7)11(15)16/h1-6H,(H,13,14)
InChIKeyJXNKXMXIAKGBOX-UHFFFAOYSA-N
XLogP1.26
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-[(E)-2-(4-nitrophenyl)ethenyl]but-2-enedioic acid
CID 163361789
(Z)-4-(4-nitrophenyl)but-3-en-2-one
CID 11769342
(E)-3-(4-nitrophenyl)prop-2-enoic acid;piperazine
CID 54606193
ethane;(E)-3-(4-nitrophenyl)prop-2-enoyl chloride
CID 145020491
(E)-3-(4-nitrophenyl)prop-2-enoyl cyanide
CID 20510489
3-methyl-5-(4-nitrophenyl)penta-2,4-dienoic acid
CID 3730066
(1E,4E)-1-(4-methylphenyl)-5-(4-nitrophenyl)penta-1,4-dien-3-one
CID 13188494
S-methyl (2Z,4E)-3-hydroxy-5-(4-nitrophenyl)penta-2,4-dienethioate
CID 135542417
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(E)-2-[bis(benzylsulfanyl)methylidene]-5-(4-nitrophenyl)-3-oxopent-4-enoic acid
CID 135003042
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(E)-1-(4-nitrophenyl)-5-phenylpent-1-en-4-yn-3-one
CID 14007342

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
The IUPAC name of 4-(4-nitrophenyl)-2-oxobut-3-enoic acid (CID 71363247) is 4-(4-nitrophenyl)-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
The canonical SMILES for 4-(4-nitrophenyl)-2-oxobut-3-enoic acid is O=C(O)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
The InChIKey is JXNKXMXIAKGBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO5/c12-9(10(13)14)6-3-7-1-4-8(5-2-7)11(15)16/h1-6H,(H,13,14).
What are the key properties of 4-(4-nitrophenyl)-2-oxobut-3-enoic acid?
4-(4-nitrophenyl)-2-oxobut-3-enoic acid has a molecular weight of 221.17 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-2-oxobut-3-enoic acid is sourced from PubChem (CID 71363247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).