bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate

C16H17N2O8P — CID 11294928

IUPACbis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(CCOP(=O)(O)OCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N2O8P/c19-17(20)15-5-1-13(2-6-15)9-11-25-27(23,24)26-12-10-14-3-7-16(8-4-14)18(21)22/h1-8H,9-12H2,(H,23,24)
InChIKeyXUTUOJBQMSVYJA-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.42
Rot. Bonds10

About bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate

bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate (PubChem CID 11294928) has the molecular formula C16H17N2O8P and a molecular weight of 396.29 g/mol. Its IUPAC name is bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate.

Molecular Properties

Compound Namebis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
PubChem CID11294928
Molecular FormulaC16H17N2O8P
Molecular Weight396.29 g/mol
Exact Mass396.07
IUPAC Namebis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
SMILESO=[N+]([O-])c1ccc(CCOP(=O)(O)OCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H17N2O8P/c19-17(20)15-5-1-13(2-6-15)9-11-25-27(23,24)26-12-10-14-3-7-16(8-4-14)18(21)22/h1-8H,9-12H2,(H,23,24)
InChIKeyXUTUOJBQMSVYJA-UHFFFAOYSA-N
XLogP3.42
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
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

bis[2-(4-nitrophenyl)ethoxy]phosphorylmethanamine
CID 140973090
dibenzyl 2-(4-nitrophenyl)ethyl phosphate
CID 141046350
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
2-(4-methylphenyl)ethyl nitrate
CID 54378614
dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
dihydroxy(oxo)phosphanium;hydroxy-[2-(4-nitrophenyl)ethyl]phosphinate
CID 173165944
bis[2-(4-nitrophenyl)ethyl] hexanedioate
CID 132820351
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
[2-[2-(4-nitrophenyl)ethoxy]phenyl]methanol
CID 43520060

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate?
The IUPAC name of bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate (CID 11294928) is bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate.
What is the SMILES notation for bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate?
The canonical SMILES for bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate is O=[N+]([O-])c1ccc(CCOP(=O)(O)OCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate?
The InChIKey is XUTUOJBQMSVYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N2O8P/c19-17(20)15-5-1-13(2-6-15)9-11-25-27(23,24)26-12-10-14-3-7-16(8-4-14)18(21)22/h1-8H,9-12H2,(H,23,24).
What are the key properties of bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate?
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate has a molecular weight of 396.29 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate is sourced from PubChem (CID 11294928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).