1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile

C13H14ClNO — CID 84797824

IUPAC1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C)c(Cl)c1C1(C#N)CCC1
InChIInChI=1S/C13H14ClNO/c1-9-4-5-10(16-2)11(12(9)14)13(8-15)6-3-7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyGFUWSNMCEBFLTQ-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.60
Rot. Bonds2

About 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile

1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile (PubChem CID 84797824) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
PubChem CID84797824
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
SMILESCOc1ccc(C)c(Cl)c1C1(C#N)CCC1
InChIInChI=1S/C13H14ClNO/c1-9-4-5-10(16-2)11(12(9)14)13(8-15)6-3-7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyGFUWSNMCEBFLTQ-UHFFFAOYSA-N
XLogP3.60
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
1-(2-fluoro-3,6-dimethylphenyl)cyclobutane-1-carbonitrile
CID 84777391
1-(2-fluoro-6-methoxyphenyl)cyclohexane-1-carbonitrile
CID 158197915
1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
CID 84797820
1-(3-bromo-4-methoxy-2-methylphenyl)cyclobutane-1-carbonitrile
CID 84811736
1-(2-methoxy-5-methylphenyl)cyclohexane-1-carbonitrile
CID 28937677
2-(5-chloro-2-methoxyphenyl)spiro[3.3]heptane-2-carbonitrile
CID 65009591
2-chloro-6-methoxy-3-methylaniline
CID 84766117
3-(1-cyanocyclobutyl)-4-methoxybenzamide
CID 142796154
1-(2,4,6-trimethoxyphenyl)cyclopropane-1-carbonitrile
CID 83713796
1-(2-fluoro-4-hydroxy-6-methoxyphenyl)cyclobutane-1-carbonitrile
CID 84787792
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile (CID 84797824) is 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile is COc1ccc(C)c(Cl)c1C1(C#N)CCC1.
What is the InChIKey of 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is GFUWSNMCEBFLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-4-5-10(16-2)11(12(9)14)13(8-15)6-3-7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84797824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).