methyl (5-nitroquinolin-8-yl) hydrogen phosphate

C10H9N2O6P — CID 146455565

IUPACmethyl (5-nitroquinolin-8-yl) hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C10H9N2O6P/c1-17-19(15,16)18-9-5-4-8(12(13)14)7-3-2-6-11-10(7)9/h2-6H,1H3,(H,15,16)
InChIKeyMLPRQFCATYVBAR-UHFFFAOYSA-N
MW284.16 g/mol
LogP2.27
Rot. Bonds4

About methyl (5-nitroquinolin-8-yl) hydrogen phosphate

methyl (5-nitroquinolin-8-yl) hydrogen phosphate (PubChem CID 146455565) has the molecular formula C10H9N2O6P and a molecular weight of 284.16 g/mol. Its IUPAC name is methyl (5-nitroquinolin-8-yl) hydrogen phosphate.

Molecular Properties

Compound Namemethyl (5-nitroquinolin-8-yl) hydrogen phosphate
PubChem CID146455565
Molecular FormulaC10H9N2O6P
Molecular Weight284.16 g/mol
Exact Mass284.02
IUPAC Namemethyl (5-nitroquinolin-8-yl) hydrogen phosphate
SMILESCOP(=O)(O)Oc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C10H9N2O6P/c1-17-19(15,16)18-9-5-4-8(12(13)14)7-3-2-6-11-10(7)9/h2-6H,1H3,(H,15,16)
InChIKeyMLPRQFCATYVBAR-UHFFFAOYSA-N
XLogP2.27
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
CID 166679929
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
methyl (2-nitrophenyl) hydrogen phosphate
CID 131852175
N-(2-methoxyphenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23854456
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
N-[2-(5-nitroquinolin-8-yl)oxyethyl]propan-1-amine
CID 60863686
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
8-(3-chloro-2-methoxycyclobutyl)oxy-5-nitroquinoline
CID 104674030

Frequently Asked Questions

What is the IUPAC name of methyl (5-nitroquinolin-8-yl) hydrogen phosphate?
The IUPAC name of methyl (5-nitroquinolin-8-yl) hydrogen phosphate (CID 146455565) is methyl (5-nitroquinolin-8-yl) hydrogen phosphate.
What is the SMILES notation for methyl (5-nitroquinolin-8-yl) hydrogen phosphate?
The canonical SMILES for methyl (5-nitroquinolin-8-yl) hydrogen phosphate is COP(=O)(O)Oc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of methyl (5-nitroquinolin-8-yl) hydrogen phosphate?
The InChIKey is MLPRQFCATYVBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O6P/c1-17-19(15,16)18-9-5-4-8(12(13)14)7-3-2-6-11-10(7)9/h2-6H,1H3,(H,15,16).
What are the key properties of methyl (5-nitroquinolin-8-yl) hydrogen phosphate?
methyl (5-nitroquinolin-8-yl) hydrogen phosphate has a molecular weight of 284.16 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5-nitroquinolin-8-yl) hydrogen phosphate is sourced from PubChem (CID 146455565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).