1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile

C16H19NO — CID 116921488

IUPAC1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile
SMILESCC(C)Cc1ccc(C(=O)C2(C#N)CCC2)cc1
InChIInChI=1S/C16H19NO/c1-12(2)10-13-4-6-14(7-5-13)15(18)16(11-17)8-3-9-16/h4-7,12H,3,8-10H2,1-2H3
InChIKeyDPHDZFHQVQMTTG-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.76
Rot. Bonds4

About 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile

1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile (PubChem CID 116921488) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile
PubChem CID116921488
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile
SMILESCC(C)Cc1ccc(C(=O)C2(C#N)CCC2)cc1
InChIInChI=1S/C16H19NO/c1-12(2)10-13-4-6-14(7-5-13)15(18)16(11-17)8-3-9-16/h4-7,12H,3,8-10H2,1-2H3
InChIKeyDPHDZFHQVQMTTG-UHFFFAOYSA-N
XLogP3.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(hydroxymethyl)cyclobutyl]-[4-(2-methylpropyl)phenyl]methanone
CID 116921925
1-[[4-(2-methylpropyl)phenyl]methyl]cyclopropane-1-carbonitrile
CID 116837060
1-(3-methylbenzoyl)cyclopentane-1-carbonitrile
CID 102358495
1-cyano-N-(1-thiophen-3-ylpropan-2-yl)cyclobutane-1-carboxamide
CID 78994589
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
1-(pyridine-3-carbonyl)cyclobutane-1-carbonitrile
CID 116921578
1-(4-cyclohexylbenzoyl)cyclopropane-1-carbonitrile
CID 116920814
1-cyano-N-[(4-fluorophenyl)methyl]-N-methylcyclobutane-1-carboxamide
CID 78994705
1-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]cyclobutane-1-carbonitrile
CID 116874884
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203
(2,2-dimethylcyclopropyl)-[4-(2-methylpropyl)phenyl]methanone
CID 107000654
1-cyano-N-(1-hydroxy-3-phenylpropan-2-yl)cyclopentane-1-carboxamide
CID 63264607

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile (CID 116921488) is 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile is CC(C)Cc1ccc(C(=O)C2(C#N)CCC2)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile?
The InChIKey is DPHDZFHQVQMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12(2)10-13-4-6-14(7-5-13)15(18)16(11-17)8-3-9-16/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile?
1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile has a molecular weight of 241.33 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116921488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).