5-(3,5-dichlorophenyl)hexanenitrile

C12H13Cl2N — CID 19955457

IUPAC5-(3,5-dichlorophenyl)hexanenitrile
SMILESCC(CCCC#N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N/c1-9(4-2-3-5-15)10-6-11(13)8-12(14)7-10/h6-9H,2-4H2,1H3
InChIKeyFCPQPRMATQGAKZ-UHFFFAOYSA-N
MW242.15 g/mol
LogP4.79
Rot. Bonds4

About 5-(3,5-dichlorophenyl)hexanenitrile

5-(3,5-dichlorophenyl)hexanenitrile (PubChem CID 19955457) has the molecular formula C12H13Cl2N and a molecular weight of 242.15 g/mol. Its IUPAC name is 5-(3,5-dichlorophenyl)hexanenitrile.

Molecular Properties

Compound Name5-(3,5-dichlorophenyl)hexanenitrile
PubChem CID19955457
Molecular FormulaC12H13Cl2N
Molecular Weight242.15 g/mol
Exact Mass241.04
IUPAC Name5-(3,5-dichlorophenyl)hexanenitrile
SMILESCC(CCCC#N)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N/c1-9(4-2-3-5-15)10-6-11(13)8-12(14)7-10/h6-9H,2-4H2,1H3
InChIKeyFCPQPRMATQGAKZ-UHFFFAOYSA-N
XLogP4.79
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dichlorophenyl)hexanenitrile?
The IUPAC name of 5-(3,5-dichlorophenyl)hexanenitrile (CID 19955457) is 5-(3,5-dichlorophenyl)hexanenitrile.
What is the SMILES notation for 5-(3,5-dichlorophenyl)hexanenitrile?
The canonical SMILES for 5-(3,5-dichlorophenyl)hexanenitrile is CC(CCCC#N)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-(3,5-dichlorophenyl)hexanenitrile?
The InChIKey is FCPQPRMATQGAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N/c1-9(4-2-3-5-15)10-6-11(13)8-12(14)7-10/h6-9H,2-4H2,1H3.
What are the key properties of 5-(3,5-dichlorophenyl)hexanenitrile?
5-(3,5-dichlorophenyl)hexanenitrile has a molecular weight of 242.15 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dichlorophenyl)hexanenitrile is sourced from PubChem (CID 19955457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).