1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile

C16H19NO2 — CID 116921529

IUPAC1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile
SMILESCOc1c(C)cc(C(=O)C2(C#N)CCC2)c(C)c1C
InChIInChI=1S/C16H19NO2/c1-10-8-13(11(2)12(3)14(10)19-4)15(18)16(9-17)6-5-7-16/h8H,5-7H2,1-4H3
InChIKeyYJMGOCUDTRSKRA-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.50
Rot. Bonds3

About 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile

1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile (PubChem CID 116921529) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile
PubChem CID116921529
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile
SMILESCOc1c(C)cc(C(=O)C2(C#N)CCC2)c(C)c1C
InChIInChI=1S/C16H19NO2/c1-10-8-13(11(2)12(3)14(10)19-4)15(18)16(9-17)6-5-7-16/h8H,5-7H2,1-4H3
InChIKeyYJMGOCUDTRSKRA-UHFFFAOYSA-N
XLogP3.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dimethoxy-2-methylbenzoyl)cyclopropane-1-carbonitrile
CID 116920860
1-(2-methoxy-4,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921550
1-(4-tert-butyl-2,6-dimethylbenzoyl)cyclobutane-1-carbonitrile
CID 116921532
1-(4-methoxybenzoyl)cyclobutane-1-carbonitrile
CID 116921475
4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645
(4-methoxy-2,3,5-trimethylphenyl)-(oxiran-2-yl)methanone
CID 116826450
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
4-methoxy-N',2,3,5-tetramethylbenzohydrazide
CID 116846887
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774
1-(4-methoxy-2,3,5-trimethylphenyl)-2-(propan-2-ylamino)ethanone
CID 96675991
2-methoxy-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82053775
2,2,2-trifluoro-1-(4-methoxy-2,3,5-trimethylphenyl)ethanone
CID 82295022

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile (CID 116921529) is 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile is COc1c(C)cc(C(=O)C2(C#N)CCC2)c(C)c1C.
What is the InChIKey of 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile?
The InChIKey is YJMGOCUDTRSKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-8-13(11(2)12(3)14(10)19-4)15(18)16(9-17)6-5-7-16/h8H,5-7H2,1-4H3.
What are the key properties of 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile?
1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile has a molecular weight of 257.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,3,5-trimethylbenzoyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 116921529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).