1-(2-cyclohexylpyrrol-2-yl)hexan-1-one

C16H25NO — CID 91435806

IUPAC1-(2-cyclohexylpyrrol-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1(C2CCCCC2)C=CC=N1
InChIInChI=1S/C16H25NO/c1-2-3-5-11-15(18)16(12-8-13-17-16)14-9-6-4-7-10-14/h8,12-14H,2-7,9-11H2,1H3
InChIKeyGHTKXJIIWIGOJE-UHFFFAOYSA-N
MW247.38 g/mol
LogP4.10
Rot. Bonds6

About 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one

1-(2-cyclohexylpyrrol-2-yl)hexan-1-one (PubChem CID 91435806) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(2-cyclohexylpyrrol-2-yl)hexan-1-one
PubChem CID91435806
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name1-(2-cyclohexylpyrrol-2-yl)hexan-1-one
SMILESCCCCCC(=O)C1(C2CCCCC2)C=CC=N1
InChIInChI=1S/C16H25NO/c1-2-3-5-11-15(18)16(12-8-13-17-16)14-9-6-4-7-10-14/h8,12-14H,2-7,9-11H2,1H3
InChIKeyGHTKXJIIWIGOJE-UHFFFAOYSA-N
XLogP4.10
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one?
The IUPAC name of 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one (CID 91435806) is 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one.
What is the SMILES notation for 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one?
The canonical SMILES for 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one is CCCCCC(=O)C1(C2CCCCC2)C=CC=N1.
What is the InChIKey of 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one?
The InChIKey is GHTKXJIIWIGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-2-3-5-11-15(18)16(12-8-13-17-16)14-9-6-4-7-10-14/h8,12-14H,2-7,9-11H2,1H3.
What are the key properties of 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one?
1-(2-cyclohexylpyrrol-2-yl)hexan-1-one has a molecular weight of 247.38 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrrol-2-yl)hexan-1-one is sourced from PubChem (CID 91435806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).