1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile

C17H13Cl2N — CID 65017106

IUPAC1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2c(Cl)cccc2Cl)CC(c2ccccc2)C1
InChIInChI=1S/C17H13Cl2N/c18-14-7-4-8-15(19)16(14)17(11-20)9-13(10-17)12-5-2-1-3-6-12/h1-8,13H,9-10H2
InChIKeyNJFYZCKYBISTNT-UHFFFAOYSA-N
MW302.20 g/mol
LogP5.33
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile

1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile (PubChem CID 65017106) has the molecular formula C17H13Cl2N and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile
PubChem CID65017106
Molecular FormulaC17H13Cl2N
Molecular Weight302.20 g/mol
Exact Mass301.04
IUPAC Name1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile
SMILESN#CC1(c2c(Cl)cccc2Cl)CC(c2ccccc2)C1
InChIInChI=1S/C17H13Cl2N/c18-14-7-4-8-15(19)16(14)17(11-20)9-13(10-17)12-5-2-1-3-6-12/h1-8,13H,9-10H2
InChIKeyNJFYZCKYBISTNT-UHFFFAOYSA-N
XLogP5.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.20
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile (CID 65017106) is 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile is N#CC1(c2c(Cl)cccc2Cl)CC(c2ccccc2)C1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile?
The InChIKey is NJFYZCKYBISTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N/c18-14-7-4-8-15(19)16(14)17(11-20)9-13(10-17)12-5-2-1-3-6-12/h1-8,13H,9-10H2.
What are the key properties of 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile?
1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile has a molecular weight of 302.20 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-phenylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65017106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).