4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid

C13H19NO2 — CID 61293780

IUPAC4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(n2cccc2)CC1
InChIInChI=1S/C13H19NO2/c1-2-11-5-7-13(8-6-11,12(15)16)14-9-3-4-10-14/h3-4,9-11H,2,5-8H2,1H3,(H,15,16)
InChIKeyGICKTDPMNFVTJV-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.87
Rot. Bonds3

About 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid

4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid (PubChem CID 61293780) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid
PubChem CID61293780
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)(n2cccc2)CC1
InChIInChI=1S/C13H19NO2/c1-2-11-5-7-13(8-6-11,12(15)16)14-9-3-4-10-14/h3-4,9-11H,2,5-8H2,1H3,(H,15,16)
InChIKeyGICKTDPMNFVTJV-UHFFFAOYSA-N
XLogP2.87
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid (CID 61293780) is 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)(n2cccc2)CC1.
What is the InChIKey of 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid?
The InChIKey is GICKTDPMNFVTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-11-5-7-13(8-6-11,12(15)16)14-9-3-4-10-14/h3-4,9-11H,2,5-8H2,1H3,(H,15,16).
What are the key properties of 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid?
4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid has a molecular weight of 221.30 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-pyrrol-1-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61293780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).