1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid

C15H15NO3 — CID 154061884

IUPAC1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccccc2)cn1C=O
InChIInChI=1S/C15H15NO3/c1-10(2)14-13(15(18)19)12(8-16(14)9-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
InChIKeyOEXQQNPJCJYRKP-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.02
Rot. Bonds4

About 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid

1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 154061884) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID154061884
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid
SMILESCC(C)c1c(C(=O)O)c(-c2ccccc2)cn1C=O
InChIInChI=1S/C15H15NO3/c1-10(2)14-13(15(18)19)12(8-16(14)9-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19)
InChIKeyOEXQQNPJCJYRKP-UHFFFAOYSA-N
XLogP3.02
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid (CID 154061884) is 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is CC(C)c1c(C(=O)O)c(-c2ccccc2)cn1C=O.
What is the InChIKey of 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is OEXQQNPJCJYRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(2)14-13(15(18)19)12(8-16(14)9-17)11-6-4-3-5-7-11/h3-10H,1-2H3,(H,18,19).
What are the key properties of 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid?
1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-formyl-4-phenyl-2-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 154061884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).