1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole

C18H25N — CID 175159685

IUPAC1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole
SMILESC(#CC1CCCCC1)c1cccn1C1CCCCC1
InChIInChI=1S/C18H25N/c1-3-8-16(9-4-1)13-14-18-12-7-15-19(18)17-10-5-2-6-11-17/h7,12,15-17H,1-6,8-11H2
InChIKeyLDWKLOUJHBXCHS-UHFFFAOYSA-N
MW255.40 g/mol
LogP4.93
Rot. Bonds1

About 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole

1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole (PubChem CID 175159685) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole.

Molecular Properties

Compound Name1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole
PubChem CID175159685
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole
SMILESC(#CC1CCCCC1)c1cccn1C1CCCCC1
InChIInChI=1S/C18H25N/c1-3-8-16(9-4-1)13-14-18-12-7-15-19(18)17-10-5-2-6-11-17/h7,12,15-17H,1-6,8-11H2
InChIKeyLDWKLOUJHBXCHS-UHFFFAOYSA-N
XLogP4.93
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole?
The IUPAC name of 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole (CID 175159685) is 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole.
What is the SMILES notation for 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole?
The canonical SMILES for 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole is C(#CC1CCCCC1)c1cccn1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole?
The InChIKey is LDWKLOUJHBXCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-3-8-16(9-4-1)13-14-18-12-7-15-19(18)17-10-5-2-6-11-17/h7,12,15-17H,1-6,8-11H2.
What are the key properties of 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole?
1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole has a molecular weight of 255.40 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(2-cyclohexylethynyl)pyrrole is sourced from PubChem (CID 175159685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).