1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile

C15H22N2 — CID 57229231

IUPAC1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1(C2(C#N)CCCCC2)C=CC=N1
InChIInChI=1S/C15H22N2/c1-13(2,3)15(10-7-11-17-15)14(12-16)8-5-4-6-9-14/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyPPWBDBLJTZNYTC-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.89
Rot. Bonds1

About 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile

1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile (PubChem CID 57229231) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile
PubChem CID57229231
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1(C2(C#N)CCCCC2)C=CC=N1
InChIInChI=1S/C15H22N2/c1-13(2,3)15(10-7-11-17-15)14(12-16)8-5-4-6-9-14/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyPPWBDBLJTZNYTC-UHFFFAOYSA-N
XLogP3.89
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Dec-2-enylpyrrol-2-yl)cycloheptane-1-carbonitrile
CID 57199609
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
1-(2,3-Dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile
CID 123517772

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile (CID 57229231) is 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile is CC(C)(C)C1(C2(C#N)CCCCC2)C=CC=N1.
What is the InChIKey of 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is PPWBDBLJTZNYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-13(2,3)15(10-7-11-17-15)14(12-16)8-5-4-6-9-14/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile?
1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 230.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 57229231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).