(1-cyano-1,2-diethoxyethyl)phosphonic acid

C7H14NO5P — CID 154141243

IUPAC(1-cyano-1,2-diethoxyethyl)phosphonic acid
SMILESCCOCC(C#N)(OCC)P(=O)(O)O
InChIInChI=1S/C7H14NO5P/c1-3-12-6-7(5-8,13-4-2)14(9,10)11/h3-4,6H2,1-2H3,(H2,9,10,11)
InChIKeyKIEIPTWTNVCSCY-UHFFFAOYSA-N
MW223.16 g/mol
LogP0.46
Rot. Bonds6

About (1-cyano-1,2-diethoxyethyl)phosphonic acid

(1-cyano-1,2-diethoxyethyl)phosphonic acid (PubChem CID 154141243) has the molecular formula C7H14NO5P and a molecular weight of 223.16 g/mol. Its IUPAC name is (1-cyano-1,2-diethoxyethyl)phosphonic acid.

Molecular Properties

Compound Name(1-cyano-1,2-diethoxyethyl)phosphonic acid
PubChem CID154141243
Molecular FormulaC7H14NO5P
Molecular Weight223.16 g/mol
Exact Mass223.06
IUPAC Name(1-cyano-1,2-diethoxyethyl)phosphonic acid
SMILESCCOCC(C#N)(OCC)P(=O)(O)O
InChIInChI=1S/C7H14NO5P/c1-3-12-6-7(5-8,13-4-2)14(9,10)11/h3-4,6H2,1-2H3,(H2,9,10,11)
InChIKeyKIEIPTWTNVCSCY-UHFFFAOYSA-N
XLogP0.46
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-diethoxy-2-hydroxypropanenitrile
CID 88744679
[1-[diethoxy(propyl)silyl]oxy-1,2-diethoxyethyl]phosphonic acid
CID 87617922
diethyl hydrogen phosphate;scandium
CID 54607585
2,2-diethoxy-3-oxobutanenitrile
CID 57185077
ethyl 2-cyano-2-(ethoxymethyl)but-3-enoate
CID 175532698
2-ethenoxy-1,2-diethoxypropane
CID 173023093
ethoxyethane;methyl(methylsulfonyl)phosphinic acid
CID 87983558
[1,2-diethoxy-1-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)ethyl]phosphonic acid
CID 21411657
ethyl 2,2,3-triethoxypropanoate
CID 175005029
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
diethyl hydrogen phosphate;formonitrile
CID 87389342
2-(diethoxyphosphorylmethyl)prop-2-enenitrile
CID 10655750

Frequently Asked Questions

What is the IUPAC name of (1-cyano-1,2-diethoxyethyl)phosphonic acid?
The IUPAC name of (1-cyano-1,2-diethoxyethyl)phosphonic acid (CID 154141243) is (1-cyano-1,2-diethoxyethyl)phosphonic acid.
What is the SMILES notation for (1-cyano-1,2-diethoxyethyl)phosphonic acid?
The canonical SMILES for (1-cyano-1,2-diethoxyethyl)phosphonic acid is CCOCC(C#N)(OCC)P(=O)(O)O.
What is the InChIKey of (1-cyano-1,2-diethoxyethyl)phosphonic acid?
The InChIKey is KIEIPTWTNVCSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NO5P/c1-3-12-6-7(5-8,13-4-2)14(9,10)11/h3-4,6H2,1-2H3,(H2,9,10,11).
What are the key properties of (1-cyano-1,2-diethoxyethyl)phosphonic acid?
(1-cyano-1,2-diethoxyethyl)phosphonic acid has a molecular weight of 223.16 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-1,2-diethoxyethyl)phosphonic acid is sourced from PubChem (CID 154141243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).