3-hydroxy-4-(prop-2-enoylamino)benzoic acid

C10H9NO4 — CID 45089793

IUPAC3-hydroxy-4-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H9NO4/c1-2-9(13)11-7-4-3-6(10(14)15)5-8(7)12/h2-5,12H,1H2,(H,11,13)(H,14,15)
InChIKeyWAOAGCLTGQDCJG-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.21
Rot. Bonds3

About 3-hydroxy-4-(prop-2-enoylamino)benzoic acid

3-hydroxy-4-(prop-2-enoylamino)benzoic acid (PubChem CID 45089793) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 3-hydroxy-4-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-(prop-2-enoylamino)benzoic acid
PubChem CID45089793
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name3-hydroxy-4-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(C(=O)O)cc1O
InChIInChI=1S/C10H9NO4/c1-2-9(13)11-7-4-3-6(10(14)15)5-8(7)12/h2-5,12H,1H2,(H,11,13)(H,14,15)
InChIKeyWAOAGCLTGQDCJG-UHFFFAOYSA-N
XLogP1.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-2-hydroxyphenyl)prop-2-enamide
CID 137321991
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
4-formamido-3-hydroxybenzoic acid
CID 56997255
4-[(2,6-dichlorobenzoyl)amino]-3-hydroxybenzoic acid
CID 60825182
4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoic acid
CID 108744180
4-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-hydroxybenzoic acid
CID 108766495
3-hydroxy-4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 108766502
4-(2-chloropropanoylamino)-3-hydroxybenzoic acid
CID 108744195
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514
4-(2-but-3-enoxyethylcarbamoylamino)-3-hydroxybenzoic acid
CID 106404872

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 3-hydroxy-4-(prop-2-enoylamino)benzoic acid (CID 45089793) is 3-hydroxy-4-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 3-hydroxy-4-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 3-hydroxy-4-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(C(=O)O)cc1O.
What is the InChIKey of 3-hydroxy-4-(prop-2-enoylamino)benzoic acid?
The InChIKey is WAOAGCLTGQDCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-2-9(13)11-7-4-3-6(10(14)15)5-8(7)12/h2-5,12H,1H2,(H,11,13)(H,14,15).
What are the key properties of 3-hydroxy-4-(prop-2-enoylamino)benzoic acid?
3-hydroxy-4-(prop-2-enoylamino)benzoic acid has a molecular weight of 207.19 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 45089793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).