4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid

C16H14N2O3 — CID 1479884

IUPAC4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid
SMILESCCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)O
InChIInChI=1S/C16H14N2O3/c1-3-18-10(2)13(12(9-17)14(18)16(20)21)15(19)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyROVYINASJAZCQT-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.62
Rot. Bonds4

About 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid

4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid (PubChem CID 1479884) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid
PubChem CID1479884
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid
SMILESCCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)O
InChIInChI=1S/C16H14N2O3/c1-3-18-10(2)13(12(9-17)14(18)16(20)21)15(19)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,20,21)
InChIKeyROVYINASJAZCQT-UHFFFAOYSA-N
XLogP2.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid?
The IUPAC name of 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid (CID 1479884) is 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid is CCn1c(C)c(C(=O)c2ccccc2)c(C#N)c1C(=O)O.
What is the InChIKey of 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid?
The InChIKey is ROVYINASJAZCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-3-18-10(2)13(12(9-17)14(18)16(20)21)15(19)11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,20,21).
What are the key properties of 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid?
4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-3-cyano-1-ethyl-5-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 1479884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).