2-nitropropan-2-yl dihydrogen phosphate

C3H8NO6P — CID 174596835

IUPAC2-nitropropan-2-yl dihydrogen phosphate
SMILESCC(C)(OP(=O)(O)O)[N+](=O)[O-]
InChIInChI=1S/C3H8NO6P/c1-3(2,4(5)6)10-11(7,8)9/h1-2H3,(H2,7,8,9)
InChIKeyXEKFKKDGPLBHAA-UHFFFAOYSA-N
MW185.07 g/mol
LogP0.11
Rot. Bonds3

About 2-nitropropan-2-yl dihydrogen phosphate

2-nitropropan-2-yl dihydrogen phosphate (PubChem CID 174596835) has the molecular formula C3H8NO6P and a molecular weight of 185.07 g/mol. Its IUPAC name is 2-nitropropan-2-yl dihydrogen phosphate.

Molecular Properties

Compound Name2-nitropropan-2-yl dihydrogen phosphate
PubChem CID174596835
Molecular FormulaC3H8NO6P
Molecular Weight185.07 g/mol
Exact Mass185.01
IUPAC Name2-nitropropan-2-yl dihydrogen phosphate
SMILESCC(C)(OP(=O)(O)O)[N+](=O)[O-]
InChIInChI=1S/C3H8NO6P/c1-3(2,4(5)6)10-11(7,8)9/h1-2H3,(H2,7,8,9)
InChIKeyXEKFKKDGPLBHAA-UHFFFAOYSA-N
XLogP0.11
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.07
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
(3-iodo-2,2,4,4-tetramethylpentan-3-yl) dihydrogen phosphate
CID 151636564
azane;nitro dihydrogen phosphate
CID 172846908
dinitro hydrogen phosphate
CID 18673450
(1,1,1,2,2,4,4,5,5,5-decafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 87463098
[chloro-bis[(2-methylpropan-2-yl)oxy]methyl] dihydrogen phosphate
CID 141164349
[2-methyl-4-[4-(3-methyl-3-phosphonooxybutyl)sulfanylphenyl]sulfanylbutan-2-yl] dihydrogen phosphate
CID 10140300
[hydroxy(dimethoxy)methyl] dihydrogen phosphate
CID 11851022
trifluoromethyl dihydrogen phosphate
CID 23129820
1-fluoro-1-nitroethanol
CID 19069852
(2,3-dimethyl-2-phosphonooxypentan-3-yl) dihydrogen phosphate
CID 87919109
(1,1,2,4,5,5-hexafluoro-3-methylpentan-3-yl) dihydrogen phosphate
CID 118090901

Frequently Asked Questions

What is the IUPAC name of 2-nitropropan-2-yl dihydrogen phosphate?
The IUPAC name of 2-nitropropan-2-yl dihydrogen phosphate (CID 174596835) is 2-nitropropan-2-yl dihydrogen phosphate.
What is the SMILES notation for 2-nitropropan-2-yl dihydrogen phosphate?
The canonical SMILES for 2-nitropropan-2-yl dihydrogen phosphate is CC(C)(OP(=O)(O)O)[N+](=O)[O-].
What is the InChIKey of 2-nitropropan-2-yl dihydrogen phosphate?
The InChIKey is XEKFKKDGPLBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8NO6P/c1-3(2,4(5)6)10-11(7,8)9/h1-2H3,(H2,7,8,9).
What are the key properties of 2-nitropropan-2-yl dihydrogen phosphate?
2-nitropropan-2-yl dihydrogen phosphate has a molecular weight of 185.07 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitropropan-2-yl dihydrogen phosphate is sourced from PubChem (CID 174596835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).