4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid

C11H15NO3 — CID 1489186

IUPAC4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C11H15NO3/c1-3-7(4-2)10(13)8-5-9(11(14)15)12-6-8/h5-7,12H,3-4H2,1-2H3,(H,14,15)
InChIKeySQWIEDXCRHOSJR-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.33
Rot. Bonds5

About 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid

4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid (PubChem CID 1489186) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid
PubChem CID1489186
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid
SMILESCCC(CC)C(=O)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C11H15NO3/c1-3-7(4-2)10(13)8-5-9(11(14)15)12-6-8/h5-7,12H,3-4H2,1-2H3,(H,14,15)
InChIKeySQWIEDXCRHOSJR-UHFFFAOYSA-N
XLogP2.33
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-ethylbutanoyl)-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 3338789
4-(2-cyclopropylpropanoyl)-1H-pyrrole-2-carboxylic acid
CID 83154757
4-(2-ethylbutanoyl)-N-[(2-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 3510893
4-(2-ethylbutanoyl)-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 3790675
4-ethyl-1H-pyrrole-2-carboxylic acid
CID 84648388
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579
4-(cyclopentanecarbonyl)-1H-pyrrole-2-carboxylic acid
CID 43162012
4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340298
4-(1-methylcyclopropanecarbonyl)-1H-pyrrole-2-carboxylic acid
CID 130553027
4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 67231761

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid (CID 1489186) is 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid is CCC(CC)C(=O)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is SQWIEDXCRHOSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-7(4-2)10(13)8-5-9(11(14)15)12-6-8/h5-7,12H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid?
4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 209.24 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 1489186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).