2-diethoxyphosphoryl-2-ethoxy-1-nitropropane

C9H20NO6P — CID 15836427

IUPAC2-diethoxyphosphoryl-2-ethoxy-1-nitropropane
SMILESCCOC(C)(C[N+](=O)[O-])P(=O)(OCC)OCC
InChIInChI=1S/C9H20NO6P/c1-5-14-9(4,8-10(11)12)17(13,15-6-2)16-7-3/h5-8H2,1-4H3
InChIKeyAXHMDXXVZFWURK-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.28
Rot. Bonds9

About 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane

2-diethoxyphosphoryl-2-ethoxy-1-nitropropane (PubChem CID 15836427) has the molecular formula C9H20NO6P and a molecular weight of 269.23 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-ethoxy-1-nitropropane
PubChem CID15836427
Molecular FormulaC9H20NO6P
Molecular Weight269.23 g/mol
Exact Mass269.10
IUPAC Name2-diethoxyphosphoryl-2-ethoxy-1-nitropropane
SMILESCCOC(C)(C[N+](=O)[O-])P(=O)(OCC)OCC
InChIInChI=1S/C9H20NO6P/c1-5-14-9(4,8-10(11)12)17(13,15-6-2)16-7-3/h5-8H2,1-4H3
InChIKeyAXHMDXXVZFWURK-UHFFFAOYSA-N
XLogP2.28
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-diethoxyphosphoryl-2-[ethoxy(methyl)phosphoryl]propane
CID 21197647
2-diethoxyphosphoryl-2-methylpropan-1-amine
CID 58928684
(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate
CID 141164553
1,1-diethoxyethyl(ethoxy)phosphinic acid
CID 150387387
3-diethoxyphosphoryl-3-methylbutan-2-one
CID 14267358
2-dimethoxyphosphoryl-1-nitropentan-2-ol
CID 15685109
N-(2-diethoxyphosphorylpropan-2-yl)-1-(4-nitrophenyl)methanimine oxide
CID 10807370
(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene
CID 23421847
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
4-(2-diethoxyphosphorylpropan-2-ylsulfonyl)aniline;1-(2-diethoxyphosphorylpropan-2-ylsulfonyl)-4-nitrobenzene
CID 161105439
tetrasodium ethyl phosphate
CID 141178132
disodium;ethyl phosphate
CID 11970393

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane?
The IUPAC name of 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane (CID 15836427) is 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane.
What is the SMILES notation for 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane?
The canonical SMILES for 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane is CCOC(C)(C[N+](=O)[O-])P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane?
The InChIKey is AXHMDXXVZFWURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO6P/c1-5-14-9(4,8-10(11)12)17(13,15-6-2)16-7-3/h5-8H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane?
2-diethoxyphosphoryl-2-ethoxy-1-nitropropane has a molecular weight of 269.23 g/mol, XLogP of 2.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-ethoxy-1-nitropropane is sourced from PubChem (CID 15836427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).