1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene

C12H8BrN2O7P — CID 88777359

IUPAC1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OP(=O)(Br)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8BrN2O7P/c13-23(20,21-11-5-1-9(2-6-11)14(16)17)22-12-7-3-10(4-8-12)15(18)19/h1-8H
InChIKeyAFKZBMXSJITOSF-UHFFFAOYSA-N
MW403.08 g/mol
LogP4.46
Rot. Bonds6

About 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene

1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene (PubChem CID 88777359) has the molecular formula C12H8BrN2O7P and a molecular weight of 403.08 g/mol. Its IUPAC name is 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene.

Molecular Properties

Compound Name1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
PubChem CID88777359
Molecular FormulaC12H8BrN2O7P
Molecular Weight403.08 g/mol
Exact Mass401.93
IUPAC Name1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(OP(=O)(Br)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C12H8BrN2O7P/c13-23(20,21-11-5-1-9(2-6-11)14(16)17)22-12-7-3-10(4-8-12)15(18)19/h1-8H
InChIKeyAFKZBMXSJITOSF-UHFFFAOYSA-N
XLogP4.46
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.08
LogP ≤ 54.46
H-Bond Donors ≤ 50
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'}

Analyze 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene with MolForge

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

Launch Full Analysis

Related Compounds

(4-nitrophenyl) phosphate
CID 4686862
azane;(4-nitrophenyl) dihydrogen phosphate
CID 118856328
chloro bis(4-nitrophenyl) phosphate
CID 141011401
chloro-(4-nitrophenoxy)phosphinic acid
CID 54199741
(4-nitrophenyl) hydrogen phosphate;silver
CID 173436602
amino (4-nitrophenyl) hydrogen phosphate
CID 69185179
azanium (4-nitrophenyl) phenyl phosphate
CID 132649079
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
1-[ethyl-(4-nitrophenoxy)phosphoryl]oxy-4-methylbenzene
CID 89083365
CID 153008841
CID 153008841
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
methyl (4-nitrophenyl) propan-2-yl phosphate
CID 71452799

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene?
The IUPAC name of 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene (CID 88777359) is 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene.
What is the SMILES notation for 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene?
The canonical SMILES for 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene is O=[N+]([O-])c1ccc(OP(=O)(Br)Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene?
The InChIKey is AFKZBMXSJITOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN2O7P/c13-23(20,21-11-5-1-9(2-6-11)14(16)17)22-12-7-3-10(4-8-12)15(18)19/h1-8H.
What are the key properties of 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene?
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene has a molecular weight of 403.08 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene is sourced from PubChem (CID 88777359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).