[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate

C9H16ClNO4 — CID 57277263

IUPAC[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate
SMILESCCN(CC)C(=O)C(OC=O)OC(C)Cl
InChIInChI=1S/C9H16ClNO4/c1-4-11(5-2)8(13)9(14-6-12)15-7(3)10/h6-7,9H,4-5H2,1-3H3
InChIKeyNJORPTJKCFUIMH-UHFFFAOYSA-N
MW237.68 g/mol
LogP0.96
Rot. Bonds7

About [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate

[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate (PubChem CID 57277263) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate.

Molecular Properties

Compound Name[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate
PubChem CID57277263
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Name[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate
SMILESCCN(CC)C(=O)C(OC=O)OC(C)Cl
InChIInChI=1S/C9H16ClNO4/c1-4-11(5-2)8(13)9(14-6-12)15-7(3)10/h6-7,9H,4-5H2,1-3H3
InChIKeyNJORPTJKCFUIMH-UHFFFAOYSA-N
XLogP0.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate?
The IUPAC name of [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate (CID 57277263) is [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate.
What is the SMILES notation for [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate?
The canonical SMILES for [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate is CCN(CC)C(=O)C(OC=O)OC(C)Cl.
What is the InChIKey of [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate?
The InChIKey is NJORPTJKCFUIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO4/c1-4-11(5-2)8(13)9(14-6-12)15-7(3)10/h6-7,9H,4-5H2,1-3H3.
What are the key properties of [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate?
[1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate has a molecular weight of 237.68 g/mol, XLogP of 0.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-chloroethoxy)-2-(diethylamino)-2-oxoethyl] formate is sourced from PubChem (CID 57277263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).