5-acetamido-2-(prop-2-enoylamino)benzoic acid

C12H12N2O4 — CID 24696899

IUPAC5-acetamido-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-3-11(16)14-10-5-4-8(13-7(2)15)6-9(10)12(17)18/h3-6H,1H2,2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyOOQQSWIFYKYBJE-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.47
Rot. Bonds4

About 5-acetamido-2-(prop-2-enoylamino)benzoic acid

5-acetamido-2-(prop-2-enoylamino)benzoic acid (PubChem CID 24696899) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-acetamido-2-(prop-2-enoylamino)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(prop-2-enoylamino)benzoic acid
PubChem CID24696899
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name5-acetamido-2-(prop-2-enoylamino)benzoic acid
SMILESC=CC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O
InChIInChI=1S/C12H12N2O4/c1-3-11(16)14-10-5-4-8(13-7(2)15)6-9(10)12(17)18/h3-6H,1H2,2H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyOOQQSWIFYKYBJE-UHFFFAOYSA-N
XLogP1.47
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(prop-2-enoylamino)benzoic acid
CID 62072766
5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
CID 135236730
5-acetamido-2-[(2-acetamidoacetyl)amino]benzoic acid
CID 24705583
2-acetamido-5-(phenylcarbamoylamino)benzoic acid
CID 3020564
5-acetamido-2-(but-3-ynoylamino)benzoic acid
CID 114028463
5-acetamido-2-[2-(methylamino)propanoylamino]benzoic acid
CID 62638607
5-acetamido-2-[[(2S)-2-amino-3-methylbutanoyl]amino]benzoic acid
CID 61157962
5-acetamido-2-[3-(ethylamino)propanoylamino]benzoic acid
CID 62836110
5-acetamido-2-(2-methylsulfanylethylcarbamoylamino)benzoic acid
CID 63957483
5-acetamido-2-[3-(methyldisulfanyl)propanoylamino]benzoic acid
CID 20813442
5-acetamido-2-(2H-triazole-4-carbonylamino)benzoic acid
CID 63283056
5-acetamido-2-(ethylsulfamoylamino)benzoic acid
CID 114805338

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(prop-2-enoylamino)benzoic acid?
The IUPAC name of 5-acetamido-2-(prop-2-enoylamino)benzoic acid (CID 24696899) is 5-acetamido-2-(prop-2-enoylamino)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(prop-2-enoylamino)benzoic acid?
The canonical SMILES for 5-acetamido-2-(prop-2-enoylamino)benzoic acid is C=CC(=O)Nc1ccc(NC(C)=O)cc1C(=O)O.
What is the InChIKey of 5-acetamido-2-(prop-2-enoylamino)benzoic acid?
The InChIKey is OOQQSWIFYKYBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-3-11(16)14-10-5-4-8(13-7(2)15)6-9(10)12(17)18/h3-6H,1H2,2H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 5-acetamido-2-(prop-2-enoylamino)benzoic acid?
5-acetamido-2-(prop-2-enoylamino)benzoic acid has a molecular weight of 248.24 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(prop-2-enoylamino)benzoic acid is sourced from PubChem (CID 24696899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).