Basic information
- CAS
77246-56-1- Standard SMILES
COC(=O)c1c(-c2ccccc2)c[nH]c1C- InChIKey
OCIWPTHNKMNUIK-UHFFFAOYSA-N- Molecular formula
- C13H13NO2
- Average molar mass
- 215.25 g/mol
- Monoisotopic mass
- 215.09462866
Overview
2-methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester is a member of pyrroles.
Names & identifiers
- Preferred name
- 2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester
- IUPAC
- methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate
Names & synonyms
methyl 2-methyl-4-phenyl-1H-pyrrole-3-carboxylate2-Methyl-4-phenyl-1H-pyrrole-3-carboxylic acid methyl ester77246-56-1MLS001029486SCHEMBL9805097CHEMBL1310405CHEBI:116428DTXSID601331315HMS2796P03STK723060AKOS005524638SMR000425508
Show more names
Q27199312
Database identifiers
- CAS
77246-56-1- PubChem CID
- 910657
- DTXSID
DTXSID601331315- ChEMBL
CHEMBL1310405- ChEBI
CHEBI:116428- Nikkaji
- J2.135.820G
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 248
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Solubility32 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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