2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid

C12H13NO4 — CID 70117869

IUPAC2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid
SMILESC=CC(Nc1ccc(C(=O)O)c(O)c1)C(C)=O
InChIInChI=1S/C12H13NO4/c1-3-10(7(2)14)13-8-4-5-9(12(16)17)11(15)6-8/h3-6,10,13,15H,1H2,2H3,(H,16,17)
InChIKeyDDKFIZVONALVEU-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.65
Rot. Bonds5

About 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid

2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid (PubChem CID 70117869) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid
PubChem CID70117869
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid
SMILESC=CC(Nc1ccc(C(=O)O)c(O)c1)C(C)=O
InChIInChI=1S/C12H13NO4/c1-3-10(7(2)14)13-8-4-5-9(12(16)17)11(15)6-8/h3-6,10,13,15H,1H2,2H3,(H,16,17)
InChIKeyDDKFIZVONALVEU-UHFFFAOYSA-N
XLogP1.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-(3,4-dihydroxyanilino)propanoic acid
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4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-hydroxybenzoic acid
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2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid?
The IUPAC name of 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid (CID 70117869) is 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid is C=CC(Nc1ccc(C(=O)O)c(O)c1)C(C)=O.
What is the InChIKey of 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid?
The InChIKey is DDKFIZVONALVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-10(7(2)14)13-8-4-5-9(12(16)17)11(15)6-8/h3-6,10,13,15H,1H2,2H3,(H,16,17).
What are the key properties of 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid?
2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(4-oxopent-1-en-3-ylamino)benzoic acid is sourced from PubChem (CID 70117869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).