5-(but-2-enoylamino)-2,3-dimethylbenzoic acid

C13H15NO3 — CID 76982183

IUPAC5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
SMILESCC=CC(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-4-5-12(15)14-10-6-8(2)9(3)11(7-10)13(16)17/h4-7H,1-3H3,(H,14,15)(H,16,17)
InChIKeySPLFCZICMJBFAT-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.52
Rot. Bonds3

About 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid

5-(but-2-enoylamino)-2,3-dimethylbenzoic acid (PubChem CID 76982183) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
PubChem CID76982183
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name5-(but-2-enoylamino)-2,3-dimethylbenzoic acid
SMILESCC=CC(=O)Nc1cc(C)c(C)c(C(=O)O)c1
InChIInChI=1S/C13H15NO3/c1-4-5-12(15)14-10-6-8(2)9(3)11(7-10)13(16)17/h4-7H,1-3H3,(H,14,15)(H,16,17)
InChIKeySPLFCZICMJBFAT-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
2,3-dimethyl-5-(propan-2-ylcarbamoylamino)benzoic acid
CID 63021042
4-[[(4E)-hexa-2,4-dienoyl]amino]-2-methylbenzoic acid
CID 154810509
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
CID 63020000
2,3-dimethyl-5-(2-methylbutanoylamino)benzoic acid
CID 63020676
4-(but-2-enoylamino)-2-chlorobenzoic acid
CID 61398495
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
2,3-dimethyl-5-(pyridine-4-carbonylamino)benzoic acid
CID 63021015
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
(Z)-N-phenylbut-2-enamide
CID 59909226

Frequently Asked Questions

What is the IUPAC name of 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid (CID 76982183) is 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid is CC=CC(=O)Nc1cc(C)c(C)c(C(=O)O)c1.
What is the InChIKey of 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid?
The InChIKey is SPLFCZICMJBFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-4-5-12(15)14-10-6-8(2)9(3)11(7-10)13(16)17/h4-7H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid?
5-(but-2-enoylamino)-2,3-dimethylbenzoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-2-enoylamino)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 76982183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).