(4-nitrophenyl) dihydrogen phosphate

C6H6NO6P — CID 378

IUPAC(4-nitrophenyl) dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
InChIKeyXZKIHKMTEMTJQX-UHFFFAOYSA-N
MW219.09 g/mol
LogP1.07
Rot. Bonds3

About (4-nitrophenyl) dihydrogen phosphate

(4-nitrophenyl) dihydrogen phosphate (PubChem CID 378) has the molecular formula C6H6NO6P and a molecular weight of 219.09 g/mol. Its IUPAC name is (4-nitrophenyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4-nitrophenyl) dihydrogen phosphate
PubChem CID378
Molecular FormulaC6H6NO6P
Molecular Weight219.09 g/mol
Exact Mass218.99
IUPAC Name(4-nitrophenyl) dihydrogen phosphate
SMILESO=[N+]([O-])c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
InChIKeyXZKIHKMTEMTJQX-UHFFFAOYSA-N
XLogP1.07
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.09
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Parathion
CID 991
4-Nitrophenol
CID 980
Paraoxon
CID 9395
Methyl Parathion
CID 4130
Ethyl p-nitrophenyl benzenethiophosphonate
CID 16421
Fenitrooxon
CID 16738
Paraoxon methyl
CID 13708
4-Nitrosophenol
CID 7729
Bis(p-nitrophenyl) phosphate
CID 255
p-nitrophenol sodium salt
CID 13214
Sulfuric acid, mono(4-nitrophenyl) ester, potassium salt (1:1)
CID 80348
Phosphonothioic acid, methyl-, O-(4-nitrophenyl) O-phenyl ester
CID 17571

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) dihydrogen phosphate?
The IUPAC name of (4-nitrophenyl) dihydrogen phosphate (CID 378) is (4-nitrophenyl) dihydrogen phosphate.
What is the SMILES notation for (4-nitrophenyl) dihydrogen phosphate?
The canonical SMILES for (4-nitrophenyl) dihydrogen phosphate is O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of (4-nitrophenyl) dihydrogen phosphate?
The InChIKey is XZKIHKMTEMTJQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12).
What are the key properties of (4-nitrophenyl) dihydrogen phosphate?
(4-nitrophenyl) dihydrogen phosphate has a molecular weight of 219.09 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) dihydrogen phosphate is sourced from PubChem (CID 378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).