5-hydroxy-2-(pent-4-enoylamino)benzoic acid

C12H13NO4 — CID 55102905

IUPAC5-hydroxy-2-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-2-3-4-11(15)13-10-6-5-8(14)7-9(10)12(16)17/h2,5-7,14H,1,3-4H2,(H,13,15)(H,16,17)
InChIKeyJQEGZGAFUPQVFH-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.00
Rot. Bonds5

About 5-hydroxy-2-(pent-4-enoylamino)benzoic acid

5-hydroxy-2-(pent-4-enoylamino)benzoic acid (PubChem CID 55102905) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-hydroxy-2-(pent-4-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-(pent-4-enoylamino)benzoic acid
PubChem CID55102905
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name5-hydroxy-2-(pent-4-enoylamino)benzoic acid
SMILESC=CCCC(=O)Nc1ccc(O)cc1C(=O)O
InChIInChI=1S/C12H13NO4/c1-2-3-4-11(15)13-10-6-5-8(14)7-9(10)12(16)17/h2,5-7,14H,1,3-4H2,(H,13,15)(H,16,17)
InChIKeyJQEGZGAFUPQVFH-UHFFFAOYSA-N
XLogP2.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
5-hydroxy-2-[[2-(prop-2-enylamino)acetyl]amino]benzoic acid
CID 79280371
2-(6-aminohexanoylamino)-5-hydroxybenzoic acid
CID 61405789
5-hydroxy-2-(4-methylpentanoylamino)benzoic acid
CID 61406249
4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
2-(3-acetamidopropanoylamino)-5-hydroxybenzoic acid
CID 61405990
5-hydroxy-2-[[2-(methylamino)acetyl]amino]benzoic acid
CID 61405958
N-(2-hydroxy-4-methylphenyl)pent-4-enamide
CID 62677203
N-(4-chloro-2-fluorophenyl)pent-4-enamide
CID 155976880
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856
N-(2,4-dichlorophenyl)pent-4-enamide
CID 121218276
3,5-dimethyl-2-(pent-4-enoylamino)benzoic acid
CID 63112138

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-(pent-4-enoylamino)benzoic acid?
The IUPAC name of 5-hydroxy-2-(pent-4-enoylamino)benzoic acid (CID 55102905) is 5-hydroxy-2-(pent-4-enoylamino)benzoic acid.
What is the SMILES notation for 5-hydroxy-2-(pent-4-enoylamino)benzoic acid?
The canonical SMILES for 5-hydroxy-2-(pent-4-enoylamino)benzoic acid is C=CCCC(=O)Nc1ccc(O)cc1C(=O)O.
What is the InChIKey of 5-hydroxy-2-(pent-4-enoylamino)benzoic acid?
The InChIKey is JQEGZGAFUPQVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-3-4-11(15)13-10-6-5-8(14)7-9(10)12(16)17/h2,5-7,14H,1,3-4H2,(H,13,15)(H,16,17).
What are the key properties of 5-hydroxy-2-(pent-4-enoylamino)benzoic acid?
5-hydroxy-2-(pent-4-enoylamino)benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-(pent-4-enoylamino)benzoic acid is sourced from PubChem (CID 55102905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).