1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene

C16H27NO8P2 — CID 132525939

IUPAC1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
SMILESCCOP(=O)(Cc1cc(CP(=O)(OCC)OCC)cc([N+](=O)[O-])c1)OCC
InChIInChI=1S/C16H27NO8P2/c1-5-22-26(20,23-6-2)12-14-9-15(11-16(10-14)17(18)19)13-27(21,24-7-3)25-8-4/h9-11H,5-8,12-13H2,1-4H3
InChIKeyHJIPWVWCNUKERQ-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.13
Rot. Bonds13

About 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene

1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene (PubChem CID 132525939) has the molecular formula C16H27NO8P2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene.

Molecular Properties

Compound Name1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
PubChem CID132525939
Molecular FormulaC16H27NO8P2
Molecular Weight423.34 g/mol
Exact Mass423.12
IUPAC Name1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
SMILESCCOP(=O)(Cc1cc(CP(=O)(OCC)OCC)cc([N+](=O)[O-])c1)OCC
InChIInChI=1S/C16H27NO8P2/c1-5-22-26(20,23-6-2)12-14-9-15(11-16(10-14)17(18)19)13-27(21,24-7-3)25-8-4/h9-11H,5-8,12-13H2,1-4H3
InChIKeyHJIPWVWCNUKERQ-UHFFFAOYSA-N
XLogP5.13
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1,3-bis(diethoxyphosphorylmethyl)-5-[[ethoxy(methyl)phosphoryl]methyl]benzene;propane
CID 142864650
1-(diethoxyphosphorylmethyl)-3,5-bis(3-methoxypropyl)benzene
CID 90738647
5-(diethoxyphosphorylmethyl)-1-methoxy-3-(methoxymethoxy)-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 58329975
2-diethoxyphosphoryl-1-(4-nitrophenyl)ethanamine
CID 72780939
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
1-[butyl(ethoxy)phosphoryl]oxy-3-nitrobenzene
CID 91711165
4-(diethoxyphosphorylmethyl)-2-methoxy-6-methylphenol
CID 57349790
diethyl (3-nitrophenyl) phosphate
CID 521179
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294
1-diethoxyphosphoryl-3-nitrobenzene
CID 11737034
4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720
4-(diethoxyphosphorylmethyl)-2,6-bis(2-methylpropyl)phenol
CID 58559829

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene?
The IUPAC name of 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene (CID 132525939) is 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene.
What is the SMILES notation for 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene?
The canonical SMILES for 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene is CCOP(=O)(Cc1cc(CP(=O)(OCC)OCC)cc([N+](=O)[O-])c1)OCC.
What is the InChIKey of 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene?
The InChIKey is HJIPWVWCNUKERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO8P2/c1-5-22-26(20,23-6-2)12-14-9-15(11-16(10-14)17(18)19)13-27(21,24-7-3)25-8-4/h9-11H,5-8,12-13H2,1-4H3.
What are the key properties of 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene?
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene has a molecular weight of 423.34 g/mol, XLogP of 5.13, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene is sourced from PubChem (CID 132525939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).