1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid

C14H13NO2 — CID 121200079

IUPAC1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESC=Cc1ccc(Cn2ccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13NO2/c1-2-11-3-5-12(6-4-11)9-15-8-7-13(10-15)14(16)17/h2-8,10H,1,9H2,(H,16,17)
InChIKeyJBEZMMBHCBDWLX-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.88
Rot. Bonds4

About 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid

1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 121200079) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID121200079
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid
SMILESC=Cc1ccc(Cn2ccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13NO2/c1-2-11-3-5-12(6-4-11)9-15-8-7-13(10-15)14(16)17/h2-8,10H,1,9H2,(H,16,17)
InChIKeyJBEZMMBHCBDWLX-UHFFFAOYSA-N
XLogP2.88
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid (CID 121200079) is 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid is C=Cc1ccc(Cn2ccc(C(=O)O)c2)cc1.
What is the InChIKey of 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is JBEZMMBHCBDWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-11-3-5-12(6-4-11)9-15-8-7-13(10-15)14(16)17/h2-8,10H,1,9H2,(H,16,17).
What are the key properties of 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid?
1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethenylphenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 121200079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).