2-chloro-4,6-dicyclohexylbenzonitrile

C19H24ClN — CID 175571038

IUPAC2-chloro-4,6-dicyclohexylbenzonitrile
SMILESN#Cc1c(Cl)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C19H24ClN/c20-19-12-16(14-7-3-1-4-8-14)11-17(18(19)13-21)15-9-5-2-6-10-15/h11-12,14-15H,1-10H2
InChIKeyAGQVWPBPIDYGDM-UHFFFAOYSA-N
MW301.86 g/mol
LogP6.31
Rot. Bonds2

About 2-chloro-4,6-dicyclohexylbenzonitrile

2-chloro-4,6-dicyclohexylbenzonitrile (PubChem CID 175571038) has the molecular formula C19H24ClN and a molecular weight of 301.86 g/mol. Its IUPAC name is 2-chloro-4,6-dicyclohexylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4,6-dicyclohexylbenzonitrile
PubChem CID175571038
Molecular FormulaC19H24ClN
Molecular Weight301.86 g/mol
Exact Mass301.16
IUPAC Name2-chloro-4,6-dicyclohexylbenzonitrile
SMILESN#Cc1c(Cl)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C19H24ClN/c20-19-12-16(14-7-3-1-4-8-14)11-17(18(19)13-21)15-9-5-2-6-10-15/h11-12,14-15H,1-10H2
InChIKeyAGQVWPBPIDYGDM-UHFFFAOYSA-N
XLogP6.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.86
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-dicyclohexylbenzonitrile?
The IUPAC name of 2-chloro-4,6-dicyclohexylbenzonitrile (CID 175571038) is 2-chloro-4,6-dicyclohexylbenzonitrile.
What is the SMILES notation for 2-chloro-4,6-dicyclohexylbenzonitrile?
The canonical SMILES for 2-chloro-4,6-dicyclohexylbenzonitrile is N#Cc1c(Cl)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 2-chloro-4,6-dicyclohexylbenzonitrile?
The InChIKey is AGQVWPBPIDYGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN/c20-19-12-16(14-7-3-1-4-8-14)11-17(18(19)13-21)15-9-5-2-6-10-15/h11-12,14-15H,1-10H2.
What are the key properties of 2-chloro-4,6-dicyclohexylbenzonitrile?
2-chloro-4,6-dicyclohexylbenzonitrile has a molecular weight of 301.86 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-dicyclohexylbenzonitrile is sourced from PubChem (CID 175571038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).