1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid

C12H11NO3 — CID 141343948

IUPAC1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C12H11NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,16)
InChIKeySBQOHMZVPWPNAT-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.04
Rot. Bonds3

About 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid

1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid (PubChem CID 141343948) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid
PubChem CID141343948
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid
SMILESO=C(O)C1=CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C12H11NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,16)
InChIKeySBQOHMZVPWPNAT-UHFFFAOYSA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 68915236
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1-benzyl-2H-pyridine-3-carboxylic acid
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1-benzyl-3,4-dichloro-2H-pyrrol-5-one
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1-benzyl-3-hydroxy-4-(3-methoxyphenyl)-2H-pyrrol-5-one
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3-acetyl-1-benzylazetidin-2-one
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1-benzyl-3-(2-oxopropyl)pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid (CID 141343948) is 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid is O=C(O)C1=CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid?
The InChIKey is SBQOHMZVPWPNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-11-6-10(12(15)16)8-13(11)7-9-4-2-1-3-5-9/h1-6H,7-8H2,(H,15,16).
What are the key properties of 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid?
1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid has a molecular weight of 217.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-oxo-2H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 141343948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).