3-(2,4,5-trichlorophenoxy)pentanenitrile

C11H10Cl3NO — CID 43175049

IUPAC3-(2,4,5-trichlorophenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3NO/c1-2-7(3-4-15)16-11-6-9(13)8(12)5-10(11)14/h5-7H,2-3H2,1H3
InChIKeyXZDYMTSVOODSNB-UHFFFAOYSA-N
MW278.57 g/mol
LogP4.72
Rot. Bonds4

About 3-(2,4,5-trichlorophenoxy)pentanenitrile

3-(2,4,5-trichlorophenoxy)pentanenitrile (PubChem CID 43175049) has the molecular formula C11H10Cl3NO and a molecular weight of 278.57 g/mol. Its IUPAC name is 3-(2,4,5-trichlorophenoxy)pentanenitrile.

Molecular Properties

Compound Name3-(2,4,5-trichlorophenoxy)pentanenitrile
PubChem CID43175049
Molecular FormulaC11H10Cl3NO
Molecular Weight278.57 g/mol
Exact Mass276.98
IUPAC Name3-(2,4,5-trichlorophenoxy)pentanenitrile
SMILESCCC(CC#N)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H10Cl3NO/c1-2-7(3-4-15)16-11-6-9(13)8(12)5-10(11)14/h5-7H,2-3H2,1H3
InChIKeyXZDYMTSVOODSNB-UHFFFAOYSA-N
XLogP4.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.57
LogP ≤ 54.72
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

1-butan-2-yloxy-2,4,5-trichlorobenzene
CID 518247
3-(2-methoxyphenoxy)pentanenitrile
CID 43367814
3-(3,5-dimethylphenoxy)pentanenitrile
CID 43367769
3-(2-bromo-4-methylphenoxy)pentanenitrile
CID 43368073
3-(4-methoxyphenoxy)pentanenitrile
CID 43367830
2-chloro-6-pentan-3-yloxybenzonitrile
CID 114322513
3-(2,4,5-trichloroanilino)pentanenitrile
CID 43368249
N-(2-methylpropyl)-2-(2,4,5-trichlorophenoxy)pentan-1-amine
CID 83046652
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
4-bromo-2-chloro-1-pentan-3-yloxybenzene
CID 68867581
3-(1,3-benzodioxol-5-yloxy)pentanenitrile
CID 43368057
3-[3-(methylaminomethyl)phenoxy]pentanenitrile
CID 106485978

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trichlorophenoxy)pentanenitrile?
The IUPAC name of 3-(2,4,5-trichlorophenoxy)pentanenitrile (CID 43175049) is 3-(2,4,5-trichlorophenoxy)pentanenitrile.
What is the SMILES notation for 3-(2,4,5-trichlorophenoxy)pentanenitrile?
The canonical SMILES for 3-(2,4,5-trichlorophenoxy)pentanenitrile is CCC(CC#N)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4,5-trichlorophenoxy)pentanenitrile?
The InChIKey is XZDYMTSVOODSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl3NO/c1-2-7(3-4-15)16-11-6-9(13)8(12)5-10(11)14/h5-7H,2-3H2,1H3.
What are the key properties of 3-(2,4,5-trichlorophenoxy)pentanenitrile?
3-(2,4,5-trichlorophenoxy)pentanenitrile has a molecular weight of 278.57 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trichlorophenoxy)pentanenitrile is sourced from PubChem (CID 43175049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).