2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate

C11H15NO5P- — CID 18414949

IUPAC2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate
SMILESCCOP(=O)(Cc1ncccc1C(=O)[O-])OCC
InChIInChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)8-10-9(11(13)14)6-5-7-12-10/h5-7H,3-4,8H2,1-2H3,(H,13,14)/p-1
InChIKeyWOAPKCKDHCMHFK-UHFFFAOYSA-M
MW272.22 g/mol
LogP1.21
Rot. Bonds7

About 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate

2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate (PubChem CID 18414949) has the molecular formula C11H15NO5P- and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate
PubChem CID18414949
Molecular FormulaC11H15NO5P-
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate
SMILESCCOP(=O)(Cc1ncccc1C(=O)[O-])OCC
InChIInChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)8-10-9(11(13)14)6-5-7-12-10/h5-7H,3-4,8H2,1-2H3,(H,13,14)/p-1
InChIKeyWOAPKCKDHCMHFK-UHFFFAOYSA-M
XLogP1.21
TPSA88.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-(diethoxyphosphorylmethyl)pyridine
CID 169218685
bis(2-(diethoxyphosphorylmethyl)pyridine);platinum(2+);dichloride;hydrate
CID 139065832
ethoxy-[[3-(hydroxyamino)-2-pyridinyl]methyl]phosphinic acid
CID 89325868
2-(2-anilino-2-oxoethyl)pyridine-3-carboxylate
CID 22307390
2-(propylamino)pyridine-3-carboxylate
CID 22068597
2-aminopyridine-3-carboxylate
CID 4116530
4-(diethoxyphosphorylmethyl)pyrimidine
CID 166731479
3,6-bis(diethoxyphosphorylmethyl)-4-phenylpyridazine
CID 71493366
2-(2-diethoxyphosphorylethyl)pyridine
CID 11128503
2-[(1R)-1-carboxylatopropyl]sulfanylpyridine-3-carboxylate
CID 7476918
ethyl 2-(3-aminopropyl)pyridine-3-carboxylate
CID 70281941
2-[1,2-bis(diethoxyphosphoryl)ethyl]pyridine
CID 11810977

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate?
The IUPAC name of 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate (CID 18414949) is 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate?
The canonical SMILES for 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate is CCOP(=O)(Cc1ncccc1C(=O)[O-])OCC.
What is the InChIKey of 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate?
The InChIKey is WOAPKCKDHCMHFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO5P/c1-3-16-18(15,17-4-2)8-10-9(11(13)14)6-5-7-12-10/h5-7H,3-4,8H2,1-2H3,(H,13,14)/p-1.
What are the key properties of 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate?
2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate has a molecular weight of 272.22 g/mol, XLogP of 1.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxyphosphorylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 18414949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).