[nitro(phenyl)methyl] dihydrogen phosphate

C7H8NO6P — CID 18387126

IUPAC[nitro(phenyl)methyl] dihydrogen phosphate
SMILESO=[N+]([O-])C(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C7H8NO6P/c9-8(10)7(14-15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,11,12,13)
InChIKeyMVWJVRYXENKVCF-UHFFFAOYSA-N
MW233.12 g/mol
LogP1.07
Rot. Bonds4

About [nitro(phenyl)methyl] dihydrogen phosphate

[nitro(phenyl)methyl] dihydrogen phosphate (PubChem CID 18387126) has the molecular formula C7H8NO6P and a molecular weight of 233.12 g/mol. Its IUPAC name is [nitro(phenyl)methyl] dihydrogen phosphate.

Molecular Properties

Compound Name[nitro(phenyl)methyl] dihydrogen phosphate
PubChem CID18387126
Molecular FormulaC7H8NO6P
Molecular Weight233.12 g/mol
Exact Mass233.01
IUPAC Name[nitro(phenyl)methyl] dihydrogen phosphate
SMILESO=[N+]([O-])C(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C7H8NO6P/c9-8(10)7(14-15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,11,12,13)
InChIKeyMVWJVRYXENKVCF-UHFFFAOYSA-N
XLogP1.07
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 51.07
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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Frequently Asked Questions

What is the IUPAC name of [nitro(phenyl)methyl] dihydrogen phosphate?
The IUPAC name of [nitro(phenyl)methyl] dihydrogen phosphate (CID 18387126) is [nitro(phenyl)methyl] dihydrogen phosphate.
What is the SMILES notation for [nitro(phenyl)methyl] dihydrogen phosphate?
The canonical SMILES for [nitro(phenyl)methyl] dihydrogen phosphate is O=[N+]([O-])C(OP(=O)(O)O)c1ccccc1.
What is the InChIKey of [nitro(phenyl)methyl] dihydrogen phosphate?
The InChIKey is MVWJVRYXENKVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO6P/c9-8(10)7(14-15(11,12)13)6-4-2-1-3-5-6/h1-5,7H,(H2,11,12,13).
What are the key properties of [nitro(phenyl)methyl] dihydrogen phosphate?
[nitro(phenyl)methyl] dihydrogen phosphate has a molecular weight of 233.12 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [nitro(phenyl)methyl] dihydrogen phosphate is sourced from PubChem (CID 18387126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).