2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid

C12H13NO3 — CID 170798190

IUPAC2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C=CCC(N)=O)c1
InChIInChI=1S/C12H13NO3/c1-8-5-6-10(12(15)16)9(7-8)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H2,13,14)(H,15,16)
InChIKeyNJFAXDKWGDOFTP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.58
Rot. Bonds4

About 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid

2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid (PubChem CID 170798190) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
PubChem CID170798190
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(C=CCC(N)=O)c1
InChIInChI=1S/C12H13NO3/c1-8-5-6-10(12(15)16)9(7-8)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H2,13,14)(H,15,16)
InChIKeyNJFAXDKWGDOFTP-UHFFFAOYSA-N
XLogP1.58
TPSA80.39 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 ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
CID 170799967
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
5-(4-amino-4-oxobut-1-enyl)-2,4-dihydroxybenzoic acid
CID 170798414
4-[2-[(3R)-3-hydroxyhex-1-enyl]-4-methylphenyl]but-3-enamide
CID 162918143
4-(2-hydroxy-5-methylphenyl)but-3-enoic acid
CID 170483189
2-(3-hydroxyprop-1-enyl)-5-methylbenzoic acid
CID 169453554
3-(4-amino-4-oxobut-1-enyl)-2-fluorobenzoic acid
CID 170798147
4-(3,5-dimethylphenyl)but-3-enamide
CID 170797430
2-(4-ethoxy-4-oxobut-1-enyl)-4-(trifluoromethyl)benzoic acid
CID 170797045
5-(4-amino-4-oxobut-1-enyl)-2-chlorobenzoic acid
CID 170798138
4-(2,4,6-trimethylphenyl)but-3-enamide
CID 170797721
4-(4-amino-2,5-dimethylphenyl)but-3-enamide
CID 170797935

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid?
The IUPAC name of 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid (CID 170798190) is 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid.
What is the SMILES notation for 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid?
The canonical SMILES for 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(C=CCC(N)=O)c1.
What is the InChIKey of 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid?
The InChIKey is NJFAXDKWGDOFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-5-6-10(12(15)16)9(7-8)3-2-4-11(13)14/h2-3,5-7H,4H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid?
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid has a molecular weight of 219.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid is sourced from PubChem (CID 170798190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).