[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate

C7H9NO8P2 — CID 101078383

IUPAC[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
SMILESCP(=O)(Oc1ccccc1[N+](=O)[O-])OP(=O)(O)O
InChIInChI=1S/C7H9NO8P2/c1-17(11,16-18(12,13)14)15-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,12,13,14)
InChIKeyOQGACTJNBILZRX-UHFFFAOYSA-N
MW297.10 g/mol
LogP1.91
Rot. Bonds5

About [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate

[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate (PubChem CID 101078383) has the molecular formula C7H9NO8P2 and a molecular weight of 297.10 g/mol. Its IUPAC name is [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate.

Molecular Properties

Compound Name[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
PubChem CID101078383
Molecular FormulaC7H9NO8P2
Molecular Weight297.10 g/mol
Exact Mass296.98
IUPAC Name[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate
SMILESCP(=O)(Oc1ccccc1[N+](=O)[O-])OP(=O)(O)O
InChIInChI=1S/C7H9NO8P2/c1-17(11,16-18(12,13)14)15-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,12,13,14)
InChIKeyOQGACTJNBILZRX-UHFFFAOYSA-N
XLogP1.91
TPSA136.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.10
LogP ≤ 51.91
H-Bond Donors ≤ 52
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

1-[ethoxy(methyl)phosphoryl]oxy-2-nitrobenzene
CID 87411362
methyl (2-nitrophenyl) hydrogen phosphate
CID 131852175
difluoro-(2-nitrophenoxy)-sulfanylidene-λ5-phosphane
CID 165355149
(2-methoxy-3-nitrophenyl) dihydrogen phosphate
CID 172766793
ethyl (2-hydroxyphenyl) (2-nitrophenyl) phosphate
CID 66973952
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711
[4-(2-nitrophenoxy)phenyl]phosphonic acid
CID 18506154
CID 174580034
CID 174580034
1-azidooxy-2-nitrobenzene
CID 134977485
1-[ethoxy-(2-nitrophenoxy)phosphoryl]-2-ethylbenzene
CID 71386557
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
(2-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 905313

Frequently Asked Questions

What is the IUPAC name of [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate?
The IUPAC name of [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate (CID 101078383) is [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate.
What is the SMILES notation for [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate?
The canonical SMILES for [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate is CP(=O)(Oc1ccccc1[N+](=O)[O-])OP(=O)(O)O.
What is the InChIKey of [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate?
The InChIKey is OQGACTJNBILZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO8P2/c1-17(11,16-18(12,13)14)15-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H2,12,13,14).
What are the key properties of [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate?
[methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate has a molecular weight of 297.10 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-(2-nitrophenoxy)phosphoryl] dihydrogen phosphate is sourced from PubChem (CID 101078383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).