1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile

C14H16ClN — CID 65016876

IUPAC1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile
SMILESCC(C)C1CC(C#N)(c2ccccc2Cl)C1
InChIInChI=1S/C14H16ClN/c1-10(2)11-7-14(8-11,9-16)12-5-3-4-6-13(12)15/h3-6,10-11H,7-8H2,1-2H3
InChIKeyQTICVHHTCGUERK-UHFFFAOYSA-N
MW233.74 g/mol
LogP4.17
Rot. Bonds2

About 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile

1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile (PubChem CID 65016876) has the molecular formula C14H16ClN and a molecular weight of 233.74 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile
PubChem CID65016876
Molecular FormulaC14H16ClN
Molecular Weight233.74 g/mol
Exact Mass233.10
IUPAC Name1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile
SMILESCC(C)C1CC(C#N)(c2ccccc2Cl)C1
InChIInChI=1S/C14H16ClN/c1-10(2)11-7-14(8-11,9-16)12-5-3-4-6-13(12)15/h3-6,10-11H,7-8H2,1-2H3
InChIKeyQTICVHHTCGUERK-UHFFFAOYSA-N
XLogP4.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile (CID 65016876) is 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile is CC(C)C1CC(C#N)(c2ccccc2Cl)C1.
What is the InChIKey of 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile?
The InChIKey is QTICVHHTCGUERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN/c1-10(2)11-7-14(8-11,9-16)12-5-3-4-6-13(12)15/h3-6,10-11H,7-8H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile?
1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile has a molecular weight of 233.74 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-propan-2-ylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65016876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).