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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Related Compounds

4-chloro-1-(1-ethylpiperidin-3-yl)pyrrole-2-carboxylic acid
CID 114604375
1-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloropyrrole-2-carboxylic acid
CID 114603068
4-chloro-1-(1,1-dioxothiolan-3-yl)pyrrole-2-carboxylic acid
CID 114603950
2-[[4-(2-ethylcyclohexyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 54955490
carbonic acid;1,2-diethylcyclohexane
CID 70579518
2-[1-(2-ethylcyclohexyl)imidazol-2-yl]sulfanylacetic acid
CID 54955286
4-(chloromethyl)-1-(2-ethylcyclohexyl)triazole
CID 63861683
4-chloro-1-[2-(1-methylpiperidin-4-yl)ethyl]pyrrole-2-carboxylic acid
CID 114606965
1-[1-(2-ethylcyclohexyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79308948
2-[(4-chloro-1-cyclopropylpyrrole-2-carbonyl)amino]-2-ethylbutanoic acid
CID 79806260
5-chloro-2-(2-ethylcyclohexyl)oxybenzoic acid
CID 63460526
4-chloro-1-[2-[ethyl(methyl)amino]ethyl]pyrrole-2-carboxylic acid
CID 114605104

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).