2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid

C12H13NO3 — CID 115923567

IUPAC2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
SMILESC=CCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-7-13-11(14)8-9-5-3-4-6-10(9)12(15)16/h2-6H,1,7-8H2,(H,13,14)(H,15,16)
InChIKeyKQMIWBFCVVZQMB-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.23
Rot. Bonds5

About 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid

2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid (PubChem CID 115923567) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
PubChem CID115923567
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
SMILESC=CCNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C12H13NO3/c1-2-7-13-11(14)8-9-5-3-4-6-10(9)12(15)16/h2-6H,1,7-8H2,(H,13,14)(H,15,16)
InChIKeyKQMIWBFCVVZQMB-UHFFFAOYSA-N
XLogP1.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-1-yl-N-prop-2-enylacetamide
CID 60636686
2-prop-2-enylbenzoic acid
CID 2752991
N-[2-oxo-2-(prop-2-enylamino)ethyl]-2-phenylacetamide
CID 9442349
2-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]benzoic acid
CID 104601328
2-[2-(2-acetamidoethylamino)-2-oxoethyl]benzoic acid
CID 112568591
2-(2-phenylethyl)-N-prop-2-enylbenzamide
CID 2228922
2-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]benzoic acid
CID 113431494
2-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]benzoic acid
CID 113431488
2-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]benzoic acid
CID 113354272
2-[2-(4-aminobutylamino)-2-oxoethyl]benzoic acid
CID 113431497
2-(phenoxymethyl)-N-prop-2-enylbenzamide
CID 9399802
2-[(2-phenylacetyl)amino]-N-prop-2-enylbenzamide
CID 3915249

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid?
The IUPAC name of 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid (CID 115923567) is 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid.
What is the SMILES notation for 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid?
The canonical SMILES for 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid is C=CCNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid?
The InChIKey is KQMIWBFCVVZQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-7-13-11(14)8-9-5-3-4-6-10(9)12(15)16/h2-6H,1,7-8H2,(H,13,14)(H,15,16).
What are the key properties of 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid?
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid is sourced from PubChem (CID 115923567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).