ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate

C9H14NO4P — CID 12824469

IUPACethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate
SMILESCCOC(=O)P(CCC#N)C(=O)OCC
InChIInChI=1S/C9H14NO4P/c1-3-13-8(11)15(7-5-6-10)9(12)14-4-2/h3-5,7H2,1-2H3
InChIKeyYESDEORRMGZVIE-UHFFFAOYSA-N
MW231.19 g/mol
LogP2.69
Rot. Bonds6

About ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate

ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate (PubChem CID 12824469) has the molecular formula C9H14NO4P and a molecular weight of 231.19 g/mol. Its IUPAC name is ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate.

Molecular Properties

Compound Nameethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate
PubChem CID12824469
Molecular FormulaC9H14NO4P
Molecular Weight231.19 g/mol
Exact Mass231.07
IUPAC Nameethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate
SMILESCCOC(=O)P(CCC#N)C(=O)OCC
InChIInChI=1S/C9H14NO4P/c1-3-13-8(11)15(7-5-6-10)9(12)14-4-2/h3-5,7H2,1-2H3
InChIKeyYESDEORRMGZVIE-UHFFFAOYSA-N
XLogP2.69
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate?
The IUPAC name of ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate (CID 12824469) is ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate.
What is the SMILES notation for ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate?
The canonical SMILES for ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate is CCOC(=O)P(CCC#N)C(=O)OCC.
What is the InChIKey of ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate?
The InChIKey is YESDEORRMGZVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO4P/c1-3-13-8(11)15(7-5-6-10)9(12)14-4-2/h3-5,7H2,1-2H3.
What are the key properties of ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate?
ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate has a molecular weight of 231.19 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-cyanoethyl(ethoxycarbonyl)phosphanyl]formate is sourced from PubChem (CID 12824469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).