methyl 2-(8-nitroquinolin-5-yl)oxypropanoate

C13H12N2O5 — CID 116524927

IUPACmethyl 2-(8-nitroquinolin-5-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C13H12N2O5/c1-8(13(16)19-2)20-11-6-5-10(15(17)18)12-9(11)4-3-7-14-12/h3-8H,1-2H3
InChIKeyWSMRVJHEXKCNCE-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.08
Rot. Bonds4

About methyl 2-(8-nitroquinolin-5-yl)oxypropanoate

methyl 2-(8-nitroquinolin-5-yl)oxypropanoate (PubChem CID 116524927) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 2-(8-nitroquinolin-5-yl)oxypropanoate.

Molecular Properties

Compound Namemethyl 2-(8-nitroquinolin-5-yl)oxypropanoate
PubChem CID116524927
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-(8-nitroquinolin-5-yl)oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc([N+](=O)[O-])c2ncccc12
InChIInChI=1S/C13H12N2O5/c1-8(13(16)19-2)20-11-6-5-10(15(17)18)12-9(11)4-3-7-14-12/h3-8H,1-2H3
InChIKeyWSMRVJHEXKCNCE-UHFFFAOYSA-N
XLogP2.08
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
(8-nitroquinolin-5-yl) carbonochloridate
CID 116525781
N'-hydroxy-2-(8-nitroquinolin-5-yl)oxybutanimidamide
CID 116525378
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(5-nitroquinolin-8-yl)oxyacetate;hydrochloride
CID 146455537
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
methyl (5-nitroquinolin-8-yl) hydrogen phosphate
CID 146455565
3-(8-nitroquinolin-5-yl)oxypropanehydrazide
CID 116525701
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
3-methyl-2-[(5-nitroquinolin-8-yl)amino]butanamide
CID 106346065

Frequently Asked Questions

What is the IUPAC name of methyl 2-(8-nitroquinolin-5-yl)oxypropanoate?
The IUPAC name of methyl 2-(8-nitroquinolin-5-yl)oxypropanoate (CID 116524927) is methyl 2-(8-nitroquinolin-5-yl)oxypropanoate.
What is the SMILES notation for methyl 2-(8-nitroquinolin-5-yl)oxypropanoate?
The canonical SMILES for methyl 2-(8-nitroquinolin-5-yl)oxypropanoate is COC(=O)C(C)Oc1ccc([N+](=O)[O-])c2ncccc12.
What is the InChIKey of methyl 2-(8-nitroquinolin-5-yl)oxypropanoate?
The InChIKey is WSMRVJHEXKCNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-8(13(16)19-2)20-11-6-5-10(15(17)18)12-9(11)4-3-7-14-12/h3-8H,1-2H3.
What are the key properties of methyl 2-(8-nitroquinolin-5-yl)oxypropanoate?
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate has a molecular weight of 276.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8-nitroquinolin-5-yl)oxypropanoate is sourced from PubChem (CID 116524927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).