3-anilino-4-oxobut-3-enoic acid

C10H9NO3 — CID 176518007

IUPAC3-anilino-4-oxobut-3-enoic acid
SMILESO=C=C(CC(=O)O)Nc1ccccc1
InChIInChI=1S/C10H9NO3/c12-7-9(6-10(13)14)11-8-4-2-1-3-5-8/h1-5,11H,6H2,(H,13,14)
InChIKeyXGCJUDGKUKLUOE-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.29
Rot. Bonds4

About 3-anilino-4-oxobut-3-enoic acid

3-anilino-4-oxobut-3-enoic acid (PubChem CID 176518007) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 3-anilino-4-oxobut-3-enoic acid.

Molecular Properties

Compound Name3-anilino-4-oxobut-3-enoic acid
PubChem CID176518007
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name3-anilino-4-oxobut-3-enoic acid
SMILESO=C=C(CC(=O)O)Nc1ccccc1
InChIInChI=1S/C10H9NO3/c12-7-9(6-10(13)14)11-8-4-2-1-3-5-8/h1-5,11H,6H2,(H,13,14)
InChIKeyXGCJUDGKUKLUOE-UHFFFAOYSA-N
XLogP1.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-3,4-dioxobutanoic acid
CID 67355795
4-oxo-3-phenylbut-3-enoic acid
CID 141159678
cobalt;N-phenylacetamide
CID 158689050
(2-anilino-2-oxoethyl)sulfanium
CID 153278909
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
11-anilino-11-oxoundecanoic acid
CID 150341840
4-oxo-N,4-diphenylbutanamide
CID 825307
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
3-oxo-N-phenylbutanamide
CID 161275903

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-oxobut-3-enoic acid?
The IUPAC name of 3-anilino-4-oxobut-3-enoic acid (CID 176518007) is 3-anilino-4-oxobut-3-enoic acid.
What is the SMILES notation for 3-anilino-4-oxobut-3-enoic acid?
The canonical SMILES for 3-anilino-4-oxobut-3-enoic acid is O=C=C(CC(=O)O)Nc1ccccc1.
What is the InChIKey of 3-anilino-4-oxobut-3-enoic acid?
The InChIKey is XGCJUDGKUKLUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c12-7-9(6-10(13)14)11-8-4-2-1-3-5-8/h1-5,11H,6H2,(H,13,14).
What are the key properties of 3-anilino-4-oxobut-3-enoic acid?
3-anilino-4-oxobut-3-enoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-oxobut-3-enoic acid is sourced from PubChem (CID 176518007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).