4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid

C11H11N3O4 — CID 3113746

IUPAC4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C11H11N3O4/c15-9(6-7-10(16)17)13-14-11(18)12-8-4-2-1-3-5-8/h1-7H,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyAQDYTJXWBDIXIH-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.48
Rot. Bonds3

About 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid

4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid (PubChem CID 3113746) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
PubChem CID3113746
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NNC(=O)Nc1ccccc1
InChIInChI=1S/C11H11N3O4/c15-9(6-7-10(16)17)13-14-11(18)12-8-4-2-1-3-5-8/h1-7H,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyAQDYTJXWBDIXIH-UHFFFAOYSA-N
XLogP0.48
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylurea
CID 695806
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
cobalt;(Z)-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 67574152
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
(E)-4-(4-benzoylanilino)-4-oxobut-2-enoic acid
CID 707781
(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
CID 754037
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28976740
CID 162324012
CID 162324012
1-[[9-oxo-9-[2-(phenylcarbamoyl)hydrazinyl]nonanoyl]amino]-3-phenylurea
CID 3123939
4-anilino-4-oxobut-2-enoic acid;benzyl(trimethyl)azanium
CID 173448558

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid (CID 3113746) is 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid is O=C(O)C=CC(=O)NNC(=O)Nc1ccccc1.
What is the InChIKey of 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid?
The InChIKey is AQDYTJXWBDIXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c15-9(6-7-10(16)17)13-14-11(18)12-8-4-2-1-3-5-8/h1-7H,(H,13,15)(H,16,17)(H2,12,14,18).
What are the key properties of 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid?
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid has a molecular weight of 249.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid is sourced from PubChem (CID 3113746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).