1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane

C22H36BrN2O10P2+ — CID 161058495

IUPAC1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane
SMILESC.C.CCOP(=O)(OCC)c1ccc([N+](=O)[O-])cc1.CCO[P+](=O)OCC.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C10H14NO5P.C6H4BrNO2.C4H10O3P.2CH4/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13;7-5-1-3-6(4-2-5)8(9)10;1-3-6-8(5)7-4-2;;/h5-8H,3-4H2,1-2H3;1-4H;3-4H2,1-2H3;2*1H4/q;;+1;;
InChIKeyBIHZELLAVBFLSI-UHFFFAOYSA-N
MW630.39 g/mol
LogP7.83
Rot. Bonds11

About 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane

1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane (PubChem CID 161058495) has the molecular formula C22H36BrN2O10P2+ and a molecular weight of 630.39 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane.

Molecular Properties

Compound Name1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane
PubChem CID161058495
Molecular FormulaC22H36BrN2O10P2+
Molecular Weight630.39 g/mol
Exact Mass629.10
IUPAC Name1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane
SMILESC.C.CCOP(=O)(OCC)c1ccc([N+](=O)[O-])cc1.CCO[P+](=O)OCC.O=[N+]([O-])c1ccc(Br)cc1
InChIInChI=1S/C10H14NO5P.C6H4BrNO2.C4H10O3P.2CH4/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13;7-5-1-3-6(4-2-5)8(9)10;1-3-6-8(5)7-4-2;;/h5-8H,3-4H2,1-2H3;1-4H;3-4H2,1-2H3;2*1H4/q;;+1;;
InChIKeyBIHZELLAVBFLSI-UHFFFAOYSA-N
XLogP7.83
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.39
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1-[ethoxy(phenylsulfanyloxy)phosphoryl]-4-nitrobenzene
CID 141020327
1-bromo-4-nitrobenzene;ethane
CID 91498714
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
2-diethoxyphosphoryl-1-methyl-4-nitrobenzene
CID 166610076
tris(4-diethoxyphosphorylphenyl)phosphane
CID 10675951
1-diethoxyphosphorylsulfanyl-4-nitrobenzene
CID 3032440
1-bromo-2-diethoxyphosphoryl-3-nitrobenzene
CID 166610014
N-(4-bromophenyl)-N-methyl-4-nitroaniline
CID 134433384
4-diethoxyphosphoryl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 10905281
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
diethyl [nitro-(4-nitrophenyl)methyl] phosphate
CID 174788230

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane?
The IUPAC name of 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane (CID 161058495) is 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane.
What is the SMILES notation for 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane?
The canonical SMILES for 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane is C.C.CCOP(=O)(OCC)c1ccc([N+](=O)[O-])cc1.CCO[P+](=O)OCC.O=[N+]([O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane?
The InChIKey is BIHZELLAVBFLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO5P.C6H4BrNO2.C4H10O3P.2CH4/c1-3-15-17(14,16-4-2)10-7-5-9(6-8-10)11(12)13;7-5-1-3-6(4-2-5)8(9)10;1-3-6-8(5)7-4-2;;/h5-8H,3-4H2,1-2H3;1-4H;3-4H2,1-2H3;2*1H4/q;;+1;;.
What are the key properties of 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane?
1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane has a molecular weight of 630.39 g/mol, XLogP of 7.83, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-nitrobenzene;diethoxy(oxo)phosphanium;1-diethoxyphosphoryl-4-nitrobenzene;methane is sourced from PubChem (CID 161058495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).