4-chloro-2-(1-methylcyclobutyl)benzonitrile

C12H12ClN — CID 166938316

IUPAC4-chloro-2-(1-methylcyclobutyl)benzonitrile
SMILESCC1(c2cc(Cl)ccc2C#N)CCC1
InChIInChI=1S/C12H12ClN/c1-12(5-2-6-12)11-7-10(13)4-3-9(11)8-14/h3-4,7H,2,5-6H2,1H3
InChIKeySGRWGLIOCZCNNJ-UHFFFAOYSA-N
MW205.69 g/mol
LogP3.65
Rot. Bonds1

About 4-chloro-2-(1-methylcyclobutyl)benzonitrile

4-chloro-2-(1-methylcyclobutyl)benzonitrile (PubChem CID 166938316) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 4-chloro-2-(1-methylcyclobutyl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(1-methylcyclobutyl)benzonitrile
PubChem CID166938316
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name4-chloro-2-(1-methylcyclobutyl)benzonitrile
SMILESCC1(c2cc(Cl)ccc2C#N)CCC1
InChIInChI=1S/C12H12ClN/c1-12(5-2-6-12)11-7-10(13)4-3-9(11)8-14/h3-4,7H,2,5-6H2,1H3
InChIKeySGRWGLIOCZCNNJ-UHFFFAOYSA-N
XLogP3.65
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-methylcyclobutyl)benzonitrile?
The IUPAC name of 4-chloro-2-(1-methylcyclobutyl)benzonitrile (CID 166938316) is 4-chloro-2-(1-methylcyclobutyl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(1-methylcyclobutyl)benzonitrile?
The canonical SMILES for 4-chloro-2-(1-methylcyclobutyl)benzonitrile is CC1(c2cc(Cl)ccc2C#N)CCC1.
What is the InChIKey of 4-chloro-2-(1-methylcyclobutyl)benzonitrile?
The InChIKey is SGRWGLIOCZCNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-12(5-2-6-12)11-7-10(13)4-3-9(11)8-14/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-chloro-2-(1-methylcyclobutyl)benzonitrile?
4-chloro-2-(1-methylcyclobutyl)benzonitrile has a molecular weight of 205.69 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-methylcyclobutyl)benzonitrile is sourced from PubChem (CID 166938316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).