1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate

C17H18N2O7 — CID 149115733

IUPAC1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
SMILESCOC(=O)CCCCC(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C17H18N2O7/c1-24-15(20)6-2-3-7-16(21)26-11-25-14-9-8-13(19(22)23)12-5-4-10-18-17(12)14/h4-5,8-10H,2-3,6-7,11H2,1H3
InChIKeyQYIISFBNOMTLEI-UHFFFAOYSA-N
MW362.34 g/mol
LogP2.76
Rot. Bonds9

About 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate

1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate (PubChem CID 149115733) has the molecular formula C17H18N2O7 and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
PubChem CID149115733
Molecular FormulaC17H18N2O7
Molecular Weight362.34 g/mol
Exact Mass362.11
IUPAC Name1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
SMILESCOC(=O)CCCCC(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C17H18N2O7/c1-24-15(20)6-2-3-7-16(21)26-11-25-14-9-8-13(19(22)23)12-5-4-10-18-17(12)14/h4-5,8-10H,2-3,6-7,11H2,1H3
InChIKeyQYIISFBNOMTLEI-UHFFFAOYSA-N
XLogP2.76
TPSA117.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
CID 166679929
methyl 4-(5-nitroquinolin-8-yl)but-3-enoate
CID 170501830
methyl 2-(8-nitroquinolin-5-yl)oxypropanoate
CID 116524927
N-(2-methoxyphenyl)-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23854456
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
2-(5-nitroquinolin-8-yl)oxy-N-phenylacetamide
CID 23935853
(5-nitroquinolin-8-yl) 2-methylprop-2-enoate
CID 19748562
(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 159487714

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate?
The IUPAC name of 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate (CID 149115733) is 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate?
The canonical SMILES for 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate is COC(=O)CCCCC(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate?
The InChIKey is QYIISFBNOMTLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O7/c1-24-15(20)6-2-3-7-16(21)26-11-25-14-9-8-13(19(22)23)12-5-4-10-18-17(12)14/h4-5,8-10H,2-3,6-7,11H2,1H3.
What are the key properties of 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate?
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate has a molecular weight of 362.34 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate is sourced from PubChem (CID 149115733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).