3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid

C12H13NO3 — CID 70107822

IUPAC3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)CNc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-9(14)8-13-11-5-2-10(3-6-11)4-7-12(15)16/h2-7,13H,8H2,1H3,(H,15,16)
InChIKeyYVCNAMXEKHRCKV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.79
Rot. Bonds5

About 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid

3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid (PubChem CID 70107822) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
PubChem CID70107822
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid
SMILESCC(=O)CNc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C12H13NO3/c1-9(14)8-13-11-5-2-10(3-6-11)4-7-12(15)16/h2-7,13H,8H2,1H3,(H,15,16)
InChIKeyYVCNAMXEKHRCKV-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.79
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

1-[4-(2-oxopropylamino)anilino]propan-2-one
CID 141317857
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
CID 57114204
(E)-3-[4-(tert-butylcarbamoylamino)phenyl]prop-2-enoic acid
CID 43654552
ethane;1-(4-methylanilino)propan-2-one
CID 143614458
(E)-3-[4-(2-methylprop-1-enyl)phenyl]prop-2-enoic acid
CID 19814193
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931
3-[4-[[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]amino]phenyl]prop-2-enoic acid
CID 5114070
(E)-3-[4-(2,2-dimethylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 103463288

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid (CID 70107822) is 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid is CC(=O)CNc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid?
The InChIKey is YVCNAMXEKHRCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-9(14)8-13-11-5-2-10(3-6-11)4-7-12(15)16/h2-7,13H,8H2,1H3,(H,15,16).
What are the key properties of 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid?
3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-oxopropylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 70107822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).