2-(3-carboxyprop-2-enoylamino)-4-methylphenolate

C11H10NO4- — CID 54715397

IUPAC2-(3-carboxyprop-2-enoylamino)-4-methylphenolate
SMILESCc1ccc([O-])c(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C11H11NO4/c1-7-2-3-9(13)8(6-7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1
InChIKeyRSJIKWWWSZKTRO-UHFFFAOYSA-M
MW220.20 g/mol
LogP0.65
Rot. Bonds3

About 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate

2-(3-carboxyprop-2-enoylamino)-4-methylphenolate (PubChem CID 54715397) has the molecular formula C11H10NO4- and a molecular weight of 220.20 g/mol. Its IUPAC name is 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate.

Molecular Properties

Compound Name2-(3-carboxyprop-2-enoylamino)-4-methylphenolate
PubChem CID54715397
Molecular FormulaC11H10NO4-
Molecular Weight220.20 g/mol
Exact Mass220.06
IUPAC Name2-(3-carboxyprop-2-enoylamino)-4-methylphenolate
SMILESCc1ccc([O-])c(NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C11H11NO4/c1-7-2-3-9(13)8(6-7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1
InChIKeyRSJIKWWWSZKTRO-UHFFFAOYSA-M
XLogP0.65
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate?
The IUPAC name of 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate (CID 54715397) is 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate.
What is the SMILES notation for 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate?
The canonical SMILES for 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate is Cc1ccc([O-])c(NC(=O)C=CC(=O)O)c1.
What is the InChIKey of 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate?
The InChIKey is RSJIKWWWSZKTRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO4/c1-7-2-3-9(13)8(6-7)12-10(14)4-5-11(15)16/h2-6,13H,1H3,(H,12,14)(H,15,16)/p-1.
What are the key properties of 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate?
2-(3-carboxyprop-2-enoylamino)-4-methylphenolate has a molecular weight of 220.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxyprop-2-enoylamino)-4-methylphenolate is sourced from PubChem (CID 54715397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).