dimethyl (4-nitrophenyl) phosphate

C8H10NO6P — CID 13708

IUPACdimethyl (4-nitrophenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
InChIKeyBAFQDKPJKOLXFZ-UHFFFAOYSA-N
MW247.14 g/mol
LogP2.37
Rot. Bonds5

About dimethyl (4-nitrophenyl) phosphate

dimethyl (4-nitrophenyl) phosphate (PubChem CID 13708) has the molecular formula C8H10NO6P and a molecular weight of 247.14 g/mol. Its IUPAC name is dimethyl (4-nitrophenyl) phosphate.

Molecular Properties

Compound Namedimethyl (4-nitrophenyl) phosphate
PubChem CID13708
Molecular FormulaC8H10NO6P
Molecular Weight247.14 g/mol
Exact Mass247.02
IUPAC Namedimethyl (4-nitrophenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3
InChIKeyBAFQDKPJKOLXFZ-UHFFFAOYSA-N
XLogP2.37
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.14
LogP ≤ 52.37
H-Bond Donors ≤ 50
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'}

Analyze dimethyl (4-nitrophenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (4-nitrophenyl) phosphate?
The IUPAC name of dimethyl (4-nitrophenyl) phosphate (CID 13708) is dimethyl (4-nitrophenyl) phosphate.
What is the SMILES notation for dimethyl (4-nitrophenyl) phosphate?
The canonical SMILES for dimethyl (4-nitrophenyl) phosphate is COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of dimethyl (4-nitrophenyl) phosphate?
The InChIKey is BAFQDKPJKOLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10NO6P/c1-13-16(12,14-2)15-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3.
What are the key properties of dimethyl (4-nitrophenyl) phosphate?
dimethyl (4-nitrophenyl) phosphate has a molecular weight of 247.14 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4-nitrophenyl) phosphate is sourced from PubChem (CID 13708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).