2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile

C14H13Cl2N — CID 117063466

IUPAC2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile
SMILESN#CC(=C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N/c15-13-7-6-11(8-14(13)16)12(9-17)10-4-2-1-3-5-10/h6-8H,1-5H2
InChIKeyBFZAFJLPANYRKN-UHFFFAOYSA-N
MW266.17 g/mol
LogP5.23
Rot. Bonds1

About 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile

2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile (PubChem CID 117063466) has the molecular formula C14H13Cl2N and a molecular weight of 266.17 g/mol. Its IUPAC name is 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile
PubChem CID117063466
Molecular FormulaC14H13Cl2N
Molecular Weight266.17 g/mol
Exact Mass265.04
IUPAC Name2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile
SMILESN#CC(=C1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N/c15-13-7-6-11(8-14(13)16)12(9-17)10-4-2-1-3-5-10/h6-8H,1-5H2
InChIKeyBFZAFJLPANYRKN-UHFFFAOYSA-N
XLogP5.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.17
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile?
The IUPAC name of 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile (CID 117063466) is 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile.
What is the SMILES notation for 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile?
The canonical SMILES for 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile is N#CC(=C1CCCCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile?
The InChIKey is BFZAFJLPANYRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N/c15-13-7-6-11(8-14(13)16)12(9-17)10-4-2-1-3-5-10/h6-8H,1-5H2.
What are the key properties of 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile?
2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile has a molecular weight of 266.17 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylidene-2-(3,4-dichlorophenyl)acetonitrile is sourced from PubChem (CID 117063466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).