4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid

C13H18ClNO2 — CID 114604290

IUPAC4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid
SMILESCCC1CCCCC1n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-2-9-5-3-4-6-11(9)15-8-10(14)7-12(15)13(16)17/h7-9,11H,2-6H2,1H3,(H,16,17)
InChIKeyHYUGSUVMTCPORE-UHFFFAOYSA-N
MW255.74 g/mol
LogP3.98
Rot. Bonds3

About 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid

4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid (PubChem CID 114604290) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid
PubChem CID114604290
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid
SMILESCCC1CCCCC1n1cc(Cl)cc1C(=O)O
InChIInChI=1S/C13H18ClNO2/c1-2-9-5-3-4-6-11(9)15-8-10(14)7-12(15)13(16)17/h7-9,11H,2-6H2,1H3,(H,16,17)
InChIKeyHYUGSUVMTCPORE-UHFFFAOYSA-N
XLogP3.98
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid (CID 114604290) is 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid is CCC1CCCCC1n1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid?
The InChIKey is HYUGSUVMTCPORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-2-9-5-3-4-6-11(9)15-8-10(14)7-12(15)13(16)17/h7-9,11H,2-6H2,1H3,(H,16,17).
What are the key properties of 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid?
4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid has a molecular weight of 255.74 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-ethylcyclohexyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).