2-dimethoxyphosphoryl-1-nitropentan-2-ol

C7H16NO6P — CID 15685109

IUPAC2-dimethoxyphosphoryl-1-nitropentan-2-ol
SMILESCCCC(O)(C[N+](=O)[O-])P(=O)(OC)OC
InChIInChI=1S/C7H16NO6P/c1-4-5-7(9,6-8(10)11)15(12,13-2)14-3/h9H,4-6H2,1-3H3
InChIKeyLWAARGPUNXXXLQ-UHFFFAOYSA-N
MW241.18 g/mol
LogP1.24
Rot. Bonds7

About 2-dimethoxyphosphoryl-1-nitropentan-2-ol

2-dimethoxyphosphoryl-1-nitropentan-2-ol (PubChem CID 15685109) has the molecular formula C7H16NO6P and a molecular weight of 241.18 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-1-nitropentan-2-ol.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-1-nitropentan-2-ol
PubChem CID15685109
Molecular FormulaC7H16NO6P
Molecular Weight241.18 g/mol
Exact Mass241.07
IUPAC Name2-dimethoxyphosphoryl-1-nitropentan-2-ol
SMILESCCCC(O)(C[N+](=O)[O-])P(=O)(OC)OC
InChIInChI=1S/C7H16NO6P/c1-4-5-7(9,6-8(10)11)15(12,13-2)14-3/h9H,4-6H2,1-3H3
InChIKeyLWAARGPUNXXXLQ-UHFFFAOYSA-N
XLogP1.24
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 51.24
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-1-nitropentan-2-ol?
The IUPAC name of 2-dimethoxyphosphoryl-1-nitropentan-2-ol (CID 15685109) is 2-dimethoxyphosphoryl-1-nitropentan-2-ol.
What is the SMILES notation for 2-dimethoxyphosphoryl-1-nitropentan-2-ol?
The canonical SMILES for 2-dimethoxyphosphoryl-1-nitropentan-2-ol is CCCC(O)(C[N+](=O)[O-])P(=O)(OC)OC.
What is the InChIKey of 2-dimethoxyphosphoryl-1-nitropentan-2-ol?
The InChIKey is LWAARGPUNXXXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO6P/c1-4-5-7(9,6-8(10)11)15(12,13-2)14-3/h9H,4-6H2,1-3H3.
What are the key properties of 2-dimethoxyphosphoryl-1-nitropentan-2-ol?
2-dimethoxyphosphoryl-1-nitropentan-2-ol has a molecular weight of 241.18 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-1-nitropentan-2-ol is sourced from PubChem (CID 15685109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).