5-(but-3-enoylamino)-2-hydroxybenzoic acid

C11H11NO4 — CID 62685346

IUPAC5-(but-3-enoylamino)-2-hydroxybenzoic acid
SMILESC=CCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C11H11NO4/c1-2-3-10(14)12-7-4-5-9(13)8(6-7)11(15)16/h2,4-6,13H,1,3H2,(H,12,14)(H,15,16)
InChIKeyDRAYYFMYFTZBDJ-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.61
Rot. Bonds4

About 5-(but-3-enoylamino)-2-hydroxybenzoic acid

5-(but-3-enoylamino)-2-hydroxybenzoic acid (PubChem CID 62685346) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 5-(but-3-enoylamino)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(but-3-enoylamino)-2-hydroxybenzoic acid
PubChem CID62685346
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name5-(but-3-enoylamino)-2-hydroxybenzoic acid
SMILESC=CCC(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C11H11NO4/c1-2-3-10(14)12-7-4-5-9(13)8(6-7)11(15)16/h2,4-6,13H,1,3H2,(H,12,14)(H,15,16)
InChIKeyDRAYYFMYFTZBDJ-UHFFFAOYSA-N
XLogP1.61
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.61
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

4-(but-3-enoylamino)-2-fluorobenzoic acid
CID 107792832
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
5-[(2-ethoxyacetyl)amino]-2-hydroxybenzoic acid
CID 28777069
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
2-hydroxy-5-(2-prop-2-enoyloxyethoxycarbonylamino)benzoic acid
CID 59042097
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116
5-[(2,3-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 114343235
N-(4-iodophenyl)but-3-enamide
CID 60651848
5-[(2,5-dihydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 107721538

Frequently Asked Questions

What is the IUPAC name of 5-(but-3-enoylamino)-2-hydroxybenzoic acid?
The IUPAC name of 5-(but-3-enoylamino)-2-hydroxybenzoic acid (CID 62685346) is 5-(but-3-enoylamino)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(but-3-enoylamino)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(but-3-enoylamino)-2-hydroxybenzoic acid is C=CCC(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-(but-3-enoylamino)-2-hydroxybenzoic acid?
The InChIKey is DRAYYFMYFTZBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-3-10(14)12-7-4-5-9(13)8(6-7)11(15)16/h2,4-6,13H,1,3H2,(H,12,14)(H,15,16).
What are the key properties of 5-(but-3-enoylamino)-2-hydroxybenzoic acid?
5-(but-3-enoylamino)-2-hydroxybenzoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-enoylamino)-2-hydroxybenzoic acid is sourced from PubChem (CID 62685346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).