[2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate

C8H10N3O8P — CID 140513468

IUPAC[2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate
SMILESO=[N+]([O-])N(CC(OP(=O)(O)O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H10N3O8P/c12-10(13)9(11(14)15)6-8(19-20(16,17)18)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,16,17,18)
InChIKeyVZYZHAVHYMUSNJ-UHFFFAOYSA-N
MW307.15 g/mol
LogP0.52
Rot. Bonds7

About [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate

[2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate (PubChem CID 140513468) has the molecular formula C8H10N3O8P and a molecular weight of 307.15 g/mol. Its IUPAC name is [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate
PubChem CID140513468
Molecular FormulaC8H10N3O8P
Molecular Weight307.15 g/mol
Exact Mass307.02
IUPAC Name[2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate
SMILESO=[N+]([O-])N(CC(OP(=O)(O)O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C8H10N3O8P/c12-10(13)9(11(14)15)6-8(19-20(16,17)18)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,16,17,18)
InChIKeyVZYZHAVHYMUSNJ-UHFFFAOYSA-N
XLogP0.52
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-Nitro-1-phenylethyl) nitrate
CID 10680026
Bis(propan-2-yl) [(1S)-1-(4-fluorophenyl)-1-hydroxy-2-nitroethyl]phosphonate
CID 139078107
Trimethyl-(2-phenyl-2-phosphonooxyethyl)azanium
CID 53875051
N-desmethylephedrine phosphate
CID 191695
1-Di(propan-2-yloxy)phosphoryl-2-nitro-1-phenylethanol
CID 15685120
Dinitrophenylethanolamine
CID 129719526
2-methoxy-7-phenyl-6,7-dihydro-3H-1,3,4,5,2lambda5-oxatriazaphosphepine 2-oxide
CID 138969093
1-Di(propan-2-yloxy)phosphoryl-1-(4-fluorophenyl)-2-nitroethanol
CID 15685126
1-Di(propan-2-yloxy)phosphoryl-1-(3-fluorophenyl)-2-nitroethanol
CID 15685129
1-Di(propan-2-yloxy)phosphoryl-1-(2-fluorophenyl)-2-nitroethanol
CID 15685132
2-Diethoxyphosphoryl-2-nitro-1-phenylethanol
CID 12504231
[Nitro(phenyl)methyl] dihydrogen phosphate
CID 18387126

Frequently Asked Questions

What is the IUPAC name of [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate?
The IUPAC name of [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate (CID 140513468) is [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate.
What is the SMILES notation for [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate?
The canonical SMILES for [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate is O=[N+]([O-])N(CC(OP(=O)(O)O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate?
The InChIKey is VZYZHAVHYMUSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N3O8P/c12-10(13)9(11(14)15)6-8(19-20(16,17)18)7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,16,17,18).
What are the key properties of [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate?
[2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate has a molecular weight of 307.15 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dinitroamino)-1-phenylethyl] dihydrogen phosphate is sourced from PubChem (CID 140513468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).