3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

C16H16N2O3 — CID 10802978

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C16H16N2O3/c1-10-11(2)17-15(16(20)21)13(10)8-9-14(19)18-12-6-4-3-5-7-12/h3-9,17H,1-2H3,(H,18,19)(H,20,21)/b9-8+
InChIKeySTBXSQOCDHYWJU-CMDGGOBGSA-N
MW284.31 g/mol
LogP2.98
Rot. Bonds4

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid (PubChem CID 10802978) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
PubChem CID10802978
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C
InChIInChI=1S/C16H16N2O3/c1-10-11(2)17-15(16(20)21)13(10)8-9-14(19)18-12-6-4-3-5-7-12/h3-9,17H,1-2H3,(H,18,19)(H,20,21)/b9-8+
InChIKeySTBXSQOCDHYWJU-CMDGGOBGSA-N
XLogP2.98
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid 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 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid (CID 10802978) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1C.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is STBXSQOCDHYWJU-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-11(2)17-15(16(20)21)13(10)8-9-14(19)18-12-6-4-3-5-7-12/h3-9,17H,1-2H3,(H,18,19)(H,20,21)/b9-8+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-dimethyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10802978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).