3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid

C15H12N2O3 — CID 143040597

IUPAC3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1
InChIInChI=1S/C15H12N2O3/c1-9(18)10-3-5-11(6-4-10)13-12(7-16)8-17(2)14(13)15(19)20/h3-6,8H,1-2H3,(H,19,20)
InChIKeyBEJTZERYWFCJKW-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.46
Rot. Bonds3

About 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid

3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid (PubChem CID 143040597) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
PubChem CID143040597
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid
SMILESCC(=O)c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1
InChIInChI=1S/C15H12N2O3/c1-9(18)10-3-5-11(6-4-10)13-12(7-16)8-17(2)14(13)15(19)20/h3-6,8H,1-2H3,(H,19,20)
InChIKeyBEJTZERYWFCJKW-UHFFFAOYSA-N
XLogP2.46
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid (CID 143040597) is 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid is CC(=O)c1ccc(-c2c(C#N)cn(C)c2C(=O)O)cc1.
What is the InChIKey of 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid?
The InChIKey is BEJTZERYWFCJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3/c1-9(18)10-3-5-11(6-4-10)13-12(7-16)8-17(2)14(13)15(19)20/h3-6,8H,1-2H3,(H,19,20).
What are the key properties of 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid?
3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-4-cyano-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 143040597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).