2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile

C13H12Cl3NO — CID 43292539

IUPAC2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3NO/c14-9-5-11(16)13(6-10(9)15)18-12-4-2-1-3-8(12)7-17/h5-6,8,12H,1-4H2
InChIKeyPQOGBMRYJXBVRM-UHFFFAOYSA-N
MW304.60 g/mol
LogP5.11
Rot. Bonds2

About 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile

2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile (PubChem CID 43292539) has the molecular formula C13H12Cl3NO and a molecular weight of 304.60 g/mol. Its IUPAC name is 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile
PubChem CID43292539
Molecular FormulaC13H12Cl3NO
Molecular Weight304.60 g/mol
Exact Mass303.00
IUPAC Name2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H12Cl3NO/c14-9-5-11(16)13(6-10(9)15)18-12-4-2-1-3-8(12)7-17/h5-6,8,12H,1-4H2
InChIKeyPQOGBMRYJXBVRM-UHFFFAOYSA-N
XLogP5.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenoxy)cyclohexane-1-carbonitrile
CID 43292272
2-(2,4,5-trichlorophenoxy)cyclohexan-1-ol
CID 60728681
2-(4-chloro-3-methylphenoxy)cycloheptane-1-carbonitrile
CID 43292618
2-(2-aminophenoxy)cyclohexane-1-carbonitrile
CID 117095468
2-(3,5-dimethoxyphenoxy)cyclohexane-1-carbonitrile
CID 43589877
2-(2-bromo-4-methylphenoxy)cyclohexane-1-carbonitrile
CID 43292647
2-(2-cyanocycloheptyl)oxybenzamide
CID 43292463
2-(2-propan-2-ylphenoxy)cyclohexane-1-carbonitrile
CID 43292426
2-(2-cyanocyclopentyl)oxybenzonitrile
CID 43292568
2-(2-bromophenoxy)cyclopentane-1-carbonitrile
CID 43292592
2-(3-chloro-4-methoxyphenyl)cyclohexane-1-carbonitrile
CID 82244801
5-amino-2-(2-cyanocyclohexyl)oxybenzoic acid
CID 117096013

Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile (CID 43292539) is 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile is N#CC1CCCCC1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile?
The InChIKey is PQOGBMRYJXBVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl3NO/c14-9-5-11(16)13(6-10(9)15)18-12-4-2-1-3-8(12)7-17/h5-6,8,12H,1-4H2.
What are the key properties of 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile?
2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile has a molecular weight of 304.60 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trichlorophenoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).