4-methyl-3-(prop-2-enoylamino)phthalic acid

C12H11NO5 — CID 141176848

IUPAC4-methyl-3-(prop-2-enoylamino)phthalic acid
SMILESC=CC(=O)Nc1c(C)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H11NO5/c1-3-8(14)13-10-6(2)4-5-7(11(15)16)9(10)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWUZJWCQOIGUDHN-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.52
Rot. Bonds4

About 4-methyl-3-(prop-2-enoylamino)phthalic acid

4-methyl-3-(prop-2-enoylamino)phthalic acid (PubChem CID 141176848) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 4-methyl-3-(prop-2-enoylamino)phthalic acid.

Molecular Properties

Compound Name4-methyl-3-(prop-2-enoylamino)phthalic acid
PubChem CID141176848
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name4-methyl-3-(prop-2-enoylamino)phthalic acid
SMILESC=CC(=O)Nc1c(C)ccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C12H11NO5/c1-3-8(14)13-10-6(2)4-5-7(11(15)16)9(10)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyWUZJWCQOIGUDHN-UHFFFAOYSA-N
XLogP1.52
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-3-(prop-2-enoylamino)phthalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2-(prop-2-enoylamino)-3-(trifluoromethyl)benzoic acid
CID 176896027
3-hydroxy-4-methylphthalic acid
CID 139814560
N-(3-fluoro-2,6-dimethylphenyl)prop-2-enamide
CID 162746987
3-chloro-2-(prop-2-enoylamino)benzoic acid
CID 107047054
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
2,4-dimethyl-3-(methylamino)benzoic acid
CID 144869616
N-(5-tert-butyl-2-methylphenyl)prop-2-enamide
CID 139406926
3,5-dichloro-2-(prop-2-enoylamino)benzoic acid
CID 43153770
N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 63327303
2-methoxy-4-methyl-3-(prop-2-enoxycarbonylamino)benzoic acid
CID 166000576
benzene-1,2,3,4-tetracarboxylic acid;titanium
CID 162026487
5-acetamido-2-(prop-2-enoylamino)benzoic acid
CID 24696899

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(prop-2-enoylamino)phthalic acid?
The IUPAC name of 4-methyl-3-(prop-2-enoylamino)phthalic acid (CID 141176848) is 4-methyl-3-(prop-2-enoylamino)phthalic acid.
What is the SMILES notation for 4-methyl-3-(prop-2-enoylamino)phthalic acid?
The canonical SMILES for 4-methyl-3-(prop-2-enoylamino)phthalic acid is C=CC(=O)Nc1c(C)ccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 4-methyl-3-(prop-2-enoylamino)phthalic acid?
The InChIKey is WUZJWCQOIGUDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-3-8(14)13-10-6(2)4-5-7(11(15)16)9(10)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-methyl-3-(prop-2-enoylamino)phthalic acid?
4-methyl-3-(prop-2-enoylamino)phthalic acid has a molecular weight of 249.22 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(prop-2-enoylamino)phthalic acid is sourced from PubChem (CID 141176848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).