[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate

C12H13NO5 — CID 2645392

IUPAC[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H13NO5/c1-2-5-13-11(16)7-18-12(17)9-4-3-8(14)6-10(9)15/h2-4,6,14-15H,1,5,7H2,(H,13,16)
InChIKeyJSADUZUUKRQNSG-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.56
Rot. Bonds5

About [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate

[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate (PubChem CID 2645392) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
PubChem CID2645392
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate
SMILESC=CCNC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C12H13NO5/c1-2-5-13-11(16)7-18-12(17)9-4-3-8(14)6-10(9)15/h2-4,6,14-15H,1,5,7H2,(H,13,16)
InChIKeyJSADUZUUKRQNSG-UHFFFAOYSA-N
XLogP0.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-N-prop-2-enylbenzamide
CID 103608413
[2-(4-bromoanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536586
[2-oxo-2-(prop-2-enylamino)ethyl] 2-bromobenzoate
CID 2623905
[2-oxo-2-(prop-2-enylamino)ethyl] 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 2531107
[2-(cyclopentylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536840
[2-(cyclohexylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536941
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870754
[2-(cyclooctylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536846
2,4-dihydroxy-N-[(E)-[4-oxo-4-(prop-2-enylamino)butan-2-ylidene]amino]benzamide
CID 171979184
[2-oxo-2-(prop-2-enylamino)ethyl] 5-acetylthiophene-2-carboxylate
CID 18123166
[2-oxo-2-(prop-2-enylamino)ethyl] 2-chloro-5-nitrobenzoate
CID 2631093
[2-(3,4-dimethylanilino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536650

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate (CID 2645392) is [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate is C=CCNC(=O)COC(=O)c1ccc(O)cc1O.
What is the InChIKey of [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate?
The InChIKey is JSADUZUUKRQNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-2-5-13-11(16)7-18-12(17)9-4-3-8(14)6-10(9)15/h2-4,6,14-15H,1,5,7H2,(H,13,16).
What are the key properties of [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate?
[2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate has a molecular weight of 251.24 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(prop-2-enylamino)ethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 2645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).