3-[3-(propanoylamino)phenyl]prop-2-enoic acid

C12H13NO3 — CID 76907771

IUPAC3-[3-(propanoylamino)phenyl]prop-2-enoic acid
SMILESCCC(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-2-11(14)13-10-5-3-4-9(8-10)6-7-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyKKLVAWGWDMLHJP-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.13
Rot. Bonds4

About 3-[3-(propanoylamino)phenyl]prop-2-enoic acid

3-[3-(propanoylamino)phenyl]prop-2-enoic acid (PubChem CID 76907771) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[3-(propanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(propanoylamino)phenyl]prop-2-enoic acid
PubChem CID76907771
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[3-(propanoylamino)phenyl]prop-2-enoic acid
SMILESCCC(=O)Nc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-2-11(14)13-10-5-3-4-9(8-10)6-7-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16)
InChIKeyKKLVAWGWDMLHJP-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[3-(propanoylamino)phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
3-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907619
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
3-[3-[1-(propanoylamino)ethyl]phenyl]prop-2-enoic acid
CID 76907405
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[3-(1-methoxypropan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340549

Frequently Asked Questions

What is the IUPAC name of 3-[3-(propanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(propanoylamino)phenyl]prop-2-enoic acid (CID 76907771) is 3-[3-(propanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(propanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(propanoylamino)phenyl]prop-2-enoic acid is CCC(=O)Nc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(propanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is KKLVAWGWDMLHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-11(14)13-10-5-3-4-9(8-10)6-7-12(15)16/h3-8H,2H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[3-(propanoylamino)phenyl]prop-2-enoic acid?
3-[3-(propanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(propanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).