tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate

C30H21N6O13P — CID 166679929

IUPACtris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
SMILESO=[N+]([O-])c1ccc(OCOP(=O)(OCOc2ccc([N+](=O)[O-])c3cccnc23)OCOc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12
InChIInChI=1S/C30H21N6O13P/c37-34(38)22-7-10-25(28-19(22)4-1-13-31-28)44-16-47-50(43,48-17-45-26-11-8-23(35(39)40)20-5-2-14-32-29(20)26)49-18-46-27-12-9-24(36(41)42)21-6-3-15-33-30(21)27/h1-15H,16-18H2
InChIKeyJPQZBBOWNYVWFL-UHFFFAOYSA-N
MW704.50 g/mol
LogP6.62
Rot. Bonds15

About tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate

tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate (PubChem CID 166679929) has the molecular formula C30H21N6O13P and a molecular weight of 704.50 g/mol. Its IUPAC name is tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate.

Molecular Properties

Compound Nametris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
PubChem CID166679929
Molecular FormulaC30H21N6O13P
Molecular Weight704.50 g/mol
Exact Mass704.09
IUPAC Nametris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
SMILESO=[N+]([O-])c1ccc(OCOP(=O)(OCOc2ccc([N+](=O)[O-])c3cccnc23)OCOc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12
InChIInChI=1S/C30H21N6O13P/c37-34(38)22-7-10-25(28-19(22)4-1-13-31-28)44-16-47-50(43,48-17-45-26-11-8-23(35(39)40)20-5-2-14-32-29(20)26)49-18-46-27-12-9-24(36(41)42)21-6-3-15-33-30(21)27/h1-15H,16-18H2
InChIKeyJPQZBBOWNYVWFL-UHFFFAOYSA-N
XLogP6.62
TPSA240.54 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.50
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
8-(4-iodophenoxy)-5-nitroquinoline
CID 60726010
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
(1S)-2-(5-nitroquinolin-8-yl)oxy-1-phenylethanol
CID 97243367
N-[2-(5-nitroquinolin-8-yl)oxyethyl]propan-1-amine
CID 60863686
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
propan-2-yl 2-methyl-2-[[(5-nitroquinolin-8-yl)oxymethoxy-phenoxyphosphoryl]amino]propanoate
CID 163977419
N-(4-nitrophenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23931205

Frequently Asked Questions

What is the IUPAC name of tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate?
The IUPAC name of tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate (CID 166679929) is tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate.
What is the SMILES notation for tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate?
The canonical SMILES for tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate is O=[N+]([O-])c1ccc(OCOP(=O)(OCOc2ccc([N+](=O)[O-])c3cccnc23)OCOc2ccc([N+](=O)[O-])c3cccnc23)c2ncccc12.
What is the InChIKey of tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate?
The InChIKey is JPQZBBOWNYVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N6O13P/c37-34(38)22-7-10-25(28-19(22)4-1-13-31-28)44-16-47-50(43,48-17-45-26-11-8-23(35(39)40)20-5-2-14-32-29(20)26)49-18-46-27-12-9-24(36(41)42)21-6-3-15-33-30(21)27/h1-15H,16-18H2.
What are the key properties of tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate?
tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate has a molecular weight of 704.50 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate is sourced from PubChem (CID 166679929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).