1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene

C17H18ClN2O7P — CID 42645199

IUPAC1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN2O7P/c1-3-26-28(25,27-4-2)17(12-8-6-5-7-9-12)13-10-14(18)16(20(23)24)11-15(13)19(21)22/h5-11,17H,3-4H2,1-2H3
InChIKeyGDBBJNUFDWATNF-UHFFFAOYSA-N
MW428.77 g/mol
LogP5.51
Rot. Bonds9

About 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene

1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene (PubChem CID 42645199) has the molecular formula C17H18ClN2O7P and a molecular weight of 428.77 g/mol. Its IUPAC name is 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene
PubChem CID42645199
Molecular FormulaC17H18ClN2O7P
Molecular Weight428.77 g/mol
Exact Mass428.05
IUPAC Name1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene
SMILESCCOP(=O)(OCC)C(c1ccccc1)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H18ClN2O7P/c1-3-26-28(25,27-4-2)17(12-8-6-5-7-9-12)13-10-14(18)16(20(23)24)11-15(13)19(21)22/h5-11,17H,3-4H2,1-2H3
InChIKeyGDBBJNUFDWATNF-UHFFFAOYSA-N
XLogP5.51
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.77
LogP ≤ 55.51
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'}

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Related Compounds

2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
CID 42645198
1-[diethoxyphosphoryl(phenyl)methyl]naphthalene
CID 101476884
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
(1-diethoxyphosphoryl-2-nitropropyl)benzene
CID 10017727
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanamine
CID 171191620
[(1R)-1-diethoxyphosphoryl-2-nitroethyl]benzene
CID 7031986
(2-diethoxyphosphoryl-1-nitro-2-phenylethyl)benzene
CID 10361332
1-(2-chloro-2-diethoxyphosphorylethyl)-2-nitrobenzene
CID 174578968
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
(1S)-N-benzyl-1-diethoxyphosphoryl-1-(3-nitrophenyl)methanamine
CID 95091752
2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol
CID 142499261
4-chloro-3-nitro-N-(1-phenylpropyl)aniline
CID 43719522

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene?
The IUPAC name of 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene (CID 42645199) is 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene is CCOP(=O)(OCC)C(c1ccccc1)c1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene?
The InChIKey is GDBBJNUFDWATNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN2O7P/c1-3-26-28(25,27-4-2)17(12-8-6-5-7-9-12)13-10-14(18)16(20(23)24)11-15(13)19(21)22/h5-11,17H,3-4H2,1-2H3.
What are the key properties of 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene?
1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene has a molecular weight of 428.77 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene is sourced from PubChem (CID 42645199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).