(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate

C9H20NO6P — CID 141164553

IUPAC(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate
SMILESCCOP(=O)(OCC)C(O[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C9H20NO6P/c1-6-14-17(13,15-7-2)8(9(3,4)5)16-10(11)12/h8H,6-7H2,1-5H3
InChIKeyCKTDTYIHMAQLDH-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.83
Rot. Bonds7

About (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate

(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate (PubChem CID 141164553) has the molecular formula C9H20NO6P and a molecular weight of 269.23 g/mol. Its IUPAC name is (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate.

Molecular Properties

Compound Name(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate
PubChem CID141164553
Molecular FormulaC9H20NO6P
Molecular Weight269.23 g/mol
Exact Mass269.10
IUPAC Name(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate
SMILESCCOP(=O)(OCC)C(O[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C9H20NO6P/c1-6-14-17(13,15-7-2)8(9(3,4)5)16-10(11)12/h8H,6-7H2,1-5H3
InChIKeyCKTDTYIHMAQLDH-UHFFFAOYSA-N
XLogP2.83
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.83
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

CID 10935280
CID 10935280
3-diethoxyphosphoryl-2,2,5-trimethylhexane
CID 87328302
2-(1-diethoxyphosphoryl-2,2-dimethylpropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 100963635
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
(1-diethoxyphosphoryl-2,2,2-trifluoroethyl) diethyl phosphate
CID 13026280
(2-diethoxyphosphoryl-1,1,2-trimethoxyethyl)silane
CID 173454501
(Z)-1-diethoxyphosphoryl-2,3-dimethyl-3-nitrobut-1-ene
CID 23421847
N-butyl-N-(1-diethoxyphosphoryl-2,2-dimethylpropyl)hydroxylamine
CID 23143931
N-tert-butyl-N-[1-[ethoxy(methoxy)phosphoryl]-2,2-dimethylpropyl]hydroxylamine
CID 20751673
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
[(2S,3S)-3-hydroxybutan-2-yl] nitrate
CID 131435010
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305

Frequently Asked Questions

What is the IUPAC name of (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate?
The IUPAC name of (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate (CID 141164553) is (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate.
What is the SMILES notation for (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate?
The canonical SMILES for (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate is CCOP(=O)(OCC)C(O[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate?
The InChIKey is CKTDTYIHMAQLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO6P/c1-6-14-17(13,15-7-2)8(9(3,4)5)16-10(11)12/h8H,6-7H2,1-5H3.
What are the key properties of (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate?
(1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate has a molecular weight of 269.23 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-diethoxyphosphoryl-2,2-dimethylpropyl) nitrate is sourced from PubChem (CID 141164553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).