4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile

C18H20N2 — CID 153386638

IUPAC4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile
SMILESCc1ccc([C@H](C)C2CCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C18H20N2/c1-13-6-11-18(14(2)16-4-3-5-16)20(13)17-9-7-15(12-19)8-10-17/h6-11,14,16H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyFNBDLLHVBYDEGT-CQSZACIVSA-N
MW264.37 g/mol
LogP4.56
Rot. Bonds3

About 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile

4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile (PubChem CID 153386638) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile
PubChem CID153386638
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile
SMILESCc1ccc([C@H](C)C2CCC2)n1-c1ccc(C#N)cc1
InChIInChI=1S/C18H20N2/c1-13-6-11-18(14(2)16-4-3-5-16)20(13)17-9-7-15(12-19)8-10-17/h6-11,14,16H,3-5H2,1-2H3/t14-/m1/s1
InChIKeyFNBDLLHVBYDEGT-CQSZACIVSA-N
XLogP4.56
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(cyclobutanecarbonyl)-5-methylpyrrol-1-yl]benzonitrile;formonitrile
CID 153386757
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CID 112698409
ethane;4-(2,3,5-trimethylpyrrol-1-yl)benzonitrile
CID 153386821
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CID 124606731
4-cyano-N-cyclobutylbenzenesulfonamide
CID 25047960
4-[6-(dicyclopropylmethylamino)-2,8-dimethylpurin-9-yl]benzonitrile
CID 56682685
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
4-(2-methylazetidin-1-yl)benzonitrile
CID 78971394
4-[4-[(1S)-1-[[(1S,2R)-2-hydroxycyclopentyl]methylamino]ethyl]-5-methylpyrazol-1-yl]benzonitrile
CID 129446448
4-[[[(1R)-1-cyclohexylethyl]amino]-phenylmethyl]benzonitrile
CID 139791611

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile (CID 153386638) is 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile is Cc1ccc([C@H](C)C2CCC2)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile?
The InChIKey is FNBDLLHVBYDEGT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2/c1-13-6-11-18(14(2)16-4-3-5-16)20(13)17-9-7-15(12-19)8-10-17/h6-11,14,16H,3-5H2,1-2H3/t14-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile?
4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-cyclobutylethyl]-5-methylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).