4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile

C15H23Br2N — CID 143189094

IUPAC4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C(Br)CBr)CC2)CC1
InChIInChI=1S/C15H23Br2N/c16-9-15(17)14-7-5-13(6-8-14)12-3-1-11(10-18)2-4-12/h11-15H,1-9H2
InChIKeyQDLFRLDOVMCMIT-UHFFFAOYSA-N
MW377.16 g/mol
LogP5.28
Rot. Bonds3

About 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile

4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 143189094) has the molecular formula C15H23Br2N and a molecular weight of 377.16 g/mol. Its IUPAC name is 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID143189094
Molecular FormulaC15H23Br2N
Molecular Weight377.16 g/mol
Exact Mass375.02
IUPAC Name4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C2CCC(C(Br)CBr)CC2)CC1
InChIInChI=1S/C15H23Br2N/c16-9-15(17)14-7-5-13(6-8-14)12-3-1-11(10-18)2-4-12/h11-15H,1-9H2
InChIKeyQDLFRLDOVMCMIT-UHFFFAOYSA-N
XLogP5.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.16
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile (CID 143189094) is 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CCC(C2CCC(C(Br)CBr)CC2)CC1.
What is the InChIKey of 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is QDLFRLDOVMCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2N/c16-9-15(17)14-7-5-13(6-8-14)12-3-1-11(10-18)2-4-12/h11-15H,1-9H2.
What are the key properties of 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile?
4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 377.16 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,2-dibromoethyl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 143189094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).