1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile

C13H14ClNO — CID 84797820

IUPAC1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(Cl)c(C2(C#N)CCC2)c1
InChIInChI=1S/C13H14ClNO/c1-9-6-10(16-2)7-11(12(9)14)13(8-15)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyTXAHLAWSAUELNG-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.60
Rot. Bonds2

About 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile

1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile (PubChem CID 84797820) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
PubChem CID84797820
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(Cl)c(C2(C#N)CCC2)c1
InChIInChI=1S/C13H14ClNO/c1-9-6-10(16-2)7-11(12(9)14)13(8-15)4-3-5-13/h6-7H,3-5H2,1-2H3
InChIKeyTXAHLAWSAUELNG-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile (CID 84797820) is 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile is COc1cc(C)c(Cl)c(C2(C#N)CCC2)c1.
What is the InChIKey of 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
The InChIKey is TXAHLAWSAUELNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-9-6-10(16-2)7-11(12(9)14)13(8-15)4-3-5-13/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-chloro-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile?
1-(2-chloro-5-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-5-methoxy-3-methylphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84797820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).