4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid

C12H15NO3 — CID 2779812

IUPAC4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)c(C)n(C2CC2)c1C
InChIInChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)
InChIKeyJSEIYOKZAHNTFI-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.34
Rot. Bonds3

About 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid

4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid (PubChem CID 2779812) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
PubChem CID2779812
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
SMILESCC(=O)c1c(C(=O)O)c(C)n(C2CC2)c1C
InChIInChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16)
InChIKeyJSEIYOKZAHNTFI-UHFFFAOYSA-N
XLogP2.34
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Cyclopropyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 2776579
methyl 4-acetyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2742170
1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid
CID 736491
1-(cyclopropylmethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 16788534
(1-Ethyl-3,5-dimethyl-4-octadecanoyl-1H-pyrrol-2-yl)-acetic acid
CID 10503611
(3,5-Dimethyl-4-octadecanoyl-1-propyl-1H-pyrrol-2-yl)-acetic acid
CID 10766446
AS-9705
CID 2779822
1-ethyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 4962666
1-Cyclohexyl-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
CID 949786
2,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrole-3-carboxylic acid
CID 7131705
1H-Pyrrole-3,4-dicarboxylic acid, 1-butyl-2,5-dimethyl-, dimethyl ester
CID 461159
methyl 4-formyl-1,2,5-trimethyl-1H-pyrrole-3-carboxylate
CID 2776538

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid?
The IUPAC name of 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid (CID 2779812) is 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid?
The canonical SMILES for 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid is CC(=O)c1c(C(=O)O)c(C)n(C2CC2)c1C.
What is the InChIKey of 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid?
The InChIKey is JSEIYOKZAHNTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-6-10(8(3)14)11(12(15)16)7(2)13(6)9-4-5-9/h9H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid?
4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid is sourced from PubChem (CID 2779812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).