3-(4-chloro-3-ethylphenoxy)propanenitrile

C11H12ClNO — CID 43212888

IUPAC3-(4-chloro-3-ethylphenoxy)propanenitrile
SMILESCCc1cc(OCCC#N)ccc1Cl
InChIInChI=1S/C11H12ClNO/c1-2-9-8-10(4-5-11(9)12)14-7-3-6-13/h4-5,8H,2-3,7H2,1H3
InChIKeyRNWZAOBLUPPFNO-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.19
Rot. Bonds4

About 3-(4-chloro-3-ethylphenoxy)propanenitrile

3-(4-chloro-3-ethylphenoxy)propanenitrile (PubChem CID 43212888) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(4-chloro-3-ethylphenoxy)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3-ethylphenoxy)propanenitrile
PubChem CID43212888
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-(4-chloro-3-ethylphenoxy)propanenitrile
SMILESCCc1cc(OCCC#N)ccc1Cl
InChIInChI=1S/C11H12ClNO/c1-2-9-8-10(4-5-11(9)12)14-7-3-6-13/h4-5,8H,2-3,7H2,1H3
InChIKeyRNWZAOBLUPPFNO-UHFFFAOYSA-N
XLogP3.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881
1-chloro-2-ethyl-4-[3-(4-methoxyphenoxy)propoxy]benzene
CID 30135289
4-(4-chloro-3-ethylphenoxy)-N-ethylbutan-1-amine
CID 62484830
4-(4-chloro-3-ethylphenoxy)-N-propan-2-ylbutan-1-amine
CID 62485010
4-(4-chloro-3-ethylphenoxy)butanethioamide
CID 43247736
2-(4-chloro-3-ethylphenoxy)pyridine-4-carbonitrile
CID 43243239
N-[2-(4-chloro-3-ethylphenoxy)ethyl]cyclopropanamine
CID 43247811
(2R)-N-[2-(4-chloro-3-ethylphenoxy)ethyl]butan-2-amine
CID 2184559
1-[2-(4-chloro-3-ethylphenoxy)ethyl]-4-ethylpiperazine
CID 973456
potassium (4-chloro-3-ethylphenoxy)methyl-trifluoroboranuide
CID 63701817
1-(4-chloro-3-ethylphenoxy)propan-2-ol
CID 65277368
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
CID 2199840

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-ethylphenoxy)propanenitrile?
The IUPAC name of 3-(4-chloro-3-ethylphenoxy)propanenitrile (CID 43212888) is 3-(4-chloro-3-ethylphenoxy)propanenitrile.
What is the SMILES notation for 3-(4-chloro-3-ethylphenoxy)propanenitrile?
The canonical SMILES for 3-(4-chloro-3-ethylphenoxy)propanenitrile is CCc1cc(OCCC#N)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-ethylphenoxy)propanenitrile?
The InChIKey is RNWZAOBLUPPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-9-8-10(4-5-11(9)12)14-7-3-6-13/h4-5,8H,2-3,7H2,1H3.
What are the key properties of 3-(4-chloro-3-ethylphenoxy)propanenitrile?
3-(4-chloro-3-ethylphenoxy)propanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-ethylphenoxy)propanenitrile is sourced from PubChem (CID 43212888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).