4-(2-chloroethoxymethyl)oxane-4-carbonitrile

C9H14ClNO2 — CID 67439994

IUPAC4-(2-chloroethoxymethyl)oxane-4-carbonitrile
SMILESN#CC1(COCCCl)CCOCC1
InChIInChI=1S/C9H14ClNO2/c10-3-6-13-8-9(7-11)1-4-12-5-2-9/h1-6,8H2
InChIKeyJPACXBXHFWGWFY-UHFFFAOYSA-N
MW203.67 g/mol
LogP1.56
Rot. Bonds4

About 4-(2-chloroethoxymethyl)oxane-4-carbonitrile

4-(2-chloroethoxymethyl)oxane-4-carbonitrile (PubChem CID 67439994) has the molecular formula C9H14ClNO2 and a molecular weight of 203.67 g/mol. Its IUPAC name is 4-(2-chloroethoxymethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloroethoxymethyl)oxane-4-carbonitrile
PubChem CID67439994
Molecular FormulaC9H14ClNO2
Molecular Weight203.67 g/mol
Exact Mass203.07
IUPAC Name4-(2-chloroethoxymethyl)oxane-4-carbonitrile
SMILESN#CC1(COCCCl)CCOCC1
InChIInChI=1S/C9H14ClNO2/c10-3-6-13-8-9(7-11)1-4-12-5-2-9/h1-6,8H2
InChIKeyJPACXBXHFWGWFY-UHFFFAOYSA-N
XLogP1.56
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethoxymethyl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-chloroethoxymethyl)oxane-4-carbonitrile (CID 67439994) is 4-(2-chloroethoxymethyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-chloroethoxymethyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-chloroethoxymethyl)oxane-4-carbonitrile is N#CC1(COCCCl)CCOCC1.
What is the InChIKey of 4-(2-chloroethoxymethyl)oxane-4-carbonitrile?
The InChIKey is JPACXBXHFWGWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO2/c10-3-6-13-8-9(7-11)1-4-12-5-2-9/h1-6,8H2.
What are the key properties of 4-(2-chloroethoxymethyl)oxane-4-carbonitrile?
4-(2-chloroethoxymethyl)oxane-4-carbonitrile has a molecular weight of 203.67 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethoxymethyl)oxane-4-carbonitrile is sourced from PubChem (CID 67439994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).