bis(4-nitrophenyl) hydrogen phosphate

C12H9N2O8P — CID 255

IUPACbis(4-nitrophenyl) hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKeyMHSVUSZEHNVFKW-UHFFFAOYSA-N
MW340.18 g/mol
LogP3.06
Rot. Bonds6

About bis(4-nitrophenyl) hydrogen phosphate

bis(4-nitrophenyl) hydrogen phosphate (PubChem CID 255) has the molecular formula C12H9N2O8P and a molecular weight of 340.18 g/mol. Its IUPAC name is bis(4-nitrophenyl) hydrogen phosphate.

Molecular Properties

Compound Namebis(4-nitrophenyl) hydrogen phosphate
PubChem CID255
Molecular FormulaC12H9N2O8P
Molecular Weight340.18 g/mol
Exact Mass340.01
IUPAC Namebis(4-nitrophenyl) hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
InChIKeyMHSVUSZEHNVFKW-UHFFFAOYSA-N
XLogP3.06
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) hydrogen phosphate?
The IUPAC name of bis(4-nitrophenyl) hydrogen phosphate (CID 255) is bis(4-nitrophenyl) hydrogen phosphate.
What is the SMILES notation for bis(4-nitrophenyl) hydrogen phosphate?
The canonical SMILES for bis(4-nitrophenyl) hydrogen phosphate is O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of bis(4-nitrophenyl) hydrogen phosphate?
The InChIKey is MHSVUSZEHNVFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20).
What are the key properties of bis(4-nitrophenyl) hydrogen phosphate?
bis(4-nitrophenyl) hydrogen phosphate has a molecular weight of 340.18 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) hydrogen phosphate is sourced from PubChem (CID 255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).