2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane

C8H17N2O5P — CID 100986668

IUPAC2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane
SMILESCC(C)P(=O)(CC([N+](=O)[O-])[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H17N2O5P/c1-6(2)16(15,7(3)4)5-8(9(11)12)10(13)14/h6-8H,5H2,1-4H3
InChIKeyHIUQAYXFSVHDLF-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.05
Rot. Bonds6

About 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane

2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane (PubChem CID 100986668) has the molecular formula C8H17N2O5P and a molecular weight of 252.21 g/mol. Its IUPAC name is 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane.

Molecular Properties

Compound Name2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane
PubChem CID100986668
Molecular FormulaC8H17N2O5P
Molecular Weight252.21 g/mol
Exact Mass252.09
IUPAC Name2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane
SMILESCC(C)P(=O)(CC([N+](=O)[O-])[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H17N2O5P/c1-6(2)16(15,7(3)4)5-8(9(11)12)10(13)14/h6-8H,5H2,1-4H3
InChIKeyHIUQAYXFSVHDLF-UHFFFAOYSA-N
XLogP2.05
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

tris(1-[bis(2-methylpropyl)phosphoryl]-2-methylpropane);holmium(3+);trinitrate
CID 139045509
1-nitroethylphosphane
CID 89147319
potassium 1-nitroethanolate
CID 101085217
2-methyl-3-nitrobutane
CID 13185641
N,N-dimethyl-2,2-dinitroethanamine
CID 15751539
azane;1-nitroethanol
CID 88789428
copper 1-nitroethanol
CID 87244389
1,1,6,6-tetranitrohexane
CID 119097401
diazanium;2-methylpropan-1-olate;nitrate
CID 141168982
(3S)-2-fluoro-3-nitrobutane
CID 126762385
(2R)-3-nitrobutan-2-ol
CID 57132293
sodium;2,2-dinitroethanol;hydride
CID 173440263

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane?
The IUPAC name of 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane (CID 100986668) is 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane.
What is the SMILES notation for 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane?
The canonical SMILES for 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane is CC(C)P(=O)(CC([N+](=O)[O-])[N+](=O)[O-])C(C)C.
What is the InChIKey of 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane?
The InChIKey is HIUQAYXFSVHDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O5P/c1-6(2)16(15,7(3)4)5-8(9(11)12)10(13)14/h6-8H,5H2,1-4H3.
What are the key properties of 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane?
2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane has a molecular weight of 252.21 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dinitroethyl(propan-2-yl)phosphoryl]propane is sourced from PubChem (CID 100986668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).