4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid

C12H13NO4 — CID 60832777

IUPAC4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
SMILESC=CC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-2-11(15)13(7-8-14)10-5-3-9(4-6-10)12(16)17/h2-6,14H,1,7-8H2,(H,16,17)
InChIKeyJAVLZGJTFZHIES-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.90
Rot. Bonds5

About 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid

4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid (PubChem CID 60832777) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
PubChem CID60832777
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid
SMILESC=CC(=O)N(CCO)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H13NO4/c1-2-11(15)13(7-8-14)10-5-3-9(4-6-10)12(16)17/h2-6,14H,1,7-8H2,(H,16,17)
InChIKeyJAVLZGJTFZHIES-UHFFFAOYSA-N
XLogP0.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxyethyl(3-methylbut-2-enoyl)amino]benzoic acid
CID 60832607
4-[2-hydroxyethyl(pyrimidine-5-carbonyl)amino]benzoic acid
CID 102921417
4-[2-aminoethylcarbamoyl(2-hydroxyethyl)amino]benzoic acid
CID 61403137
bis(2-[bis(2-hydroxyethyl)amino]ethanol);terephthalic acid
CID 173440461
4-[2-hydroxyethyl(piperazine-1-carbonyl)amino]benzoic acid
CID 61405513
4-[(5-bromothiophene-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831262
4-[2-hydroxyethyl-[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 61428084
4-[2-hydroxyethyl(thiadiazole-4-carbonyl)amino]benzoic acid
CID 65214077
4-[2-hydroxyethyl(3-propoxypropanoyl)amino]benzoic acid
CID 62715793
4-[(4-bromo-1H-pyrrole-2-carbonyl)-(2-hydroxyethyl)amino]benzoic acid
CID 60831427
4-[2-hydroxyethyl(pent-3-ynylcarbamoyl)amino]benzoic acid
CID 116644907
4-[2-hydroxyethyl-(4-methyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 60831265

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid?
The IUPAC name of 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid (CID 60832777) is 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid?
The canonical SMILES for 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid is C=CC(=O)N(CCO)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid?
The InChIKey is JAVLZGJTFZHIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-2-11(15)13(7-8-14)10-5-3-9(4-6-10)12(16)17/h2-6,14H,1,7-8H2,(H,16,17).
What are the key properties of 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid?
4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(prop-2-enoyl)amino]benzoic acid is sourced from PubChem (CID 60832777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).