3-[(but-3-enoylamino)methyl]benzoic acid

C12H13NO3 — CID 62683980

IUPAC3-[(but-3-enoylamino)methyl]benzoic acid
SMILESC=CCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-2-4-11(14)13-8-9-5-3-6-10(7-9)12(15)16/h2-3,5-7H,1,4,8H2,(H,13,14)(H,15,16)
InChIKeyUWJVNDZOTWIQTP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.58
Rot. Bonds5

About 3-[(but-3-enoylamino)methyl]benzoic acid

3-[(but-3-enoylamino)methyl]benzoic acid (PubChem CID 62683980) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[(but-3-enoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(but-3-enoylamino)methyl]benzoic acid
PubChem CID62683980
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-[(but-3-enoylamino)methyl]benzoic acid
SMILESC=CCC(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C12H13NO3/c1-2-4-11(14)13-8-9-5-3-6-10(7-9)12(15)16/h2-3,5-7H,1,4,8H2,(H,13,14)(H,15,16)
InChIKeyUWJVNDZOTWIQTP-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
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

3-[(propanoylamino)methyl]benzoic acid
CID 20745849
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
3-[[[2-(methylamino)acetyl]amino]methyl]benzoic acid
CID 61162466
3-[(3,3,3-trifluoropropanoylamino)methyl]benzoic acid
CID 60894410
3-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]benzoic acid
CID 80722615
3-[(nonanoylamino)methyl]benzoic acid
CID 60894775
3-[[[2-(3-methylphenyl)acetyl]amino]methyl]benzoic acid
CID 62388861
3-[[(2-anilinoacetyl)amino]methyl]benzoic acid
CID 61161502
3-[[(2-phenylsulfanylacetyl)amino]methyl]benzoic acid
CID 60894962
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
3-[[(4-phenylbenzoyl)amino]methyl]benzoic acid
CID 108767634
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-enoylamino)methyl]benzoic acid?
The IUPAC name of 3-[(but-3-enoylamino)methyl]benzoic acid (CID 62683980) is 3-[(but-3-enoylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(but-3-enoylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(but-3-enoylamino)methyl]benzoic acid is C=CCC(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(but-3-enoylamino)methyl]benzoic acid?
The InChIKey is UWJVNDZOTWIQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-2-4-11(14)13-8-9-5-3-6-10(7-9)12(15)16/h2-3,5-7H,1,4,8H2,(H,13,14)(H,15,16).
What are the key properties of 3-[(but-3-enoylamino)methyl]benzoic acid?
3-[(but-3-enoylamino)methyl]benzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-enoylamino)methyl]benzoic acid is sourced from PubChem (CID 62683980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).