1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile

C13H13NO2 — CID 116921475

IUPAC1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C(=O)C2(C#N)CCC2)cc1
InChIInChI=1S/C13H13NO2/c1-16-11-5-3-10(4-6-11)12(15)13(9-14)7-2-8-13/h3-6H,2,7-8H2,1H3
InChIKeyBBXLEWZKUMTRSX-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.57
Rot. Bonds3

About 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile

1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile (PubChem CID 116921475) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
PubChem CID116921475
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C(=O)C2(C#N)CCC2)cc1
InChIInChI=1S/C13H13NO2/c1-16-11-5-3-10(4-6-11)12(15)13(9-14)7-2-8-13/h3-6H,2,7-8H2,1H3
InChIKeyBBXLEWZKUMTRSX-UHFFFAOYSA-N
XLogP2.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 37435722
1-(4-phenoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920829
1-[4-(2-methylpropyl)benzoyl]cyclobutane-1-carbonitrile
CID 116921488
methyl 4-(1-cyanocyclohexanecarbonyl)oxybenzoate
CID 60581856
1-(3-methylbenzoyl)cyclopentane-1-carbonitrile
CID 102358495
[1-(4-methoxybenzoyl)cyclohexyl] formate
CID 87509300
1-(pyridine-3-carbonyl)cyclobutane-1-carbonitrile
CID 116921578
1-(4-cyclohexylbenzoyl)cyclopropane-1-carbonitrile
CID 116920814
1-(1-methylbenzimidazole-5-carbonyl)cyclobutane-1-carbonitrile
CID 116921557
1-(2-methoxy-4,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921550
1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921529
1-(2,4,6-trimethoxybenzoyl)cyclopropane-1-carbonitrile
CID 116920867

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile (CID 116921475) is 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile is COc1ccc(C(=O)C2(C#N)CCC2)cc1.
What is the InChIKey of 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile?
The InChIKey is BBXLEWZKUMTRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-11-5-3-10(4-6-11)12(15)13(9-14)7-2-8-13/h3-6H,2,7-8H2,1H3.
What are the key properties of 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile?
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116921475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).