1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile

C22H34N2 — CID 57199609

IUPAC1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile
SMILESCCCCCCCC=CCC1(C2(C#N)CCCCCC2)C=CC=N1
InChIInChI=1S/C22H34N2/c1-2-3-4-5-6-7-8-13-17-22(18-14-19-24-22)21(20-23)15-11-9-10-12-16-21/h8,13-14,18-19H,2-7,9-12,15-17H2,1H3
InChIKeyVPWPVQATLULDDP-UHFFFAOYSA-N
MW326.53 g/mol
LogP6.54
Rot. Bonds9

About 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile

1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile (PubChem CID 57199609) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile
PubChem CID57199609
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile
SMILESCCCCCCCC=CCC1(C2(C#N)CCCCCC2)C=CC=N1
InChIInChI=1S/C22H34N2/c1-2-3-4-5-6-7-8-13-17-22(18-14-19-24-22)21(20-23)15-11-9-10-12-16-21/h8,13-14,18-19H,2-7,9-12,15-17H2,1H3
InChIKeyVPWPVQATLULDDP-UHFFFAOYSA-N
XLogP6.54
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propyl-2-(2,2,8,8-tetramethylnonan-5-yl)pyrrole
CID 57138741
2-Propyl-2-(2,2,8-trimethylnonan-5-yl)pyrrole
CID 57147046
1-(2-Tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile
CID 57229231
5-(2-Methylpyrrol-2-yl)-2-propan-2-ylheptanenitrile
CID 57259313
2-[N-methyl-C-(2-nonan-3-ylpyrrol-2-yl)carbonimidoyl]propanedinitrile
CID 57281814

Frequently Asked Questions

What is the IUPAC name of 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile (CID 57199609) is 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile is CCCCCCCC=CCC1(C2(C#N)CCCCCC2)C=CC=N1.
What is the InChIKey of 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile?
The InChIKey is VPWPVQATLULDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2/c1-2-3-4-5-6-7-8-13-17-22(18-14-19-24-22)21(20-23)15-11-9-10-12-16-21/h8,13-14,18-19H,2-7,9-12,15-17H2,1H3.
What are the key properties of 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile?
1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile has a molecular weight of 326.53 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 57199609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).