methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate

C16H12N2O6 — CID 948690

IUPACmethyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)o1
InChIInChI=1S/C16H12N2O6/c1-22-16(19)13-5-4-12(24-13)9-23-14-8-11(18(20)21)7-10-3-2-6-17-15(10)14/h2-8H,9H2,1H3
InChIKeyHOLXJSURQUQCAT-UHFFFAOYSA-N
MW328.28 g/mol
LogP3.10
Rot. Bonds5

About methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate

methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate (PubChem CID 948690) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate
PubChem CID948690
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Namemethyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)o1
InChIInChI=1S/C16H12N2O6/c1-22-16(19)13-5-4-12(24-13)9-23-14-8-11(18(20)21)7-10-3-2-6-17-15(10)14/h2-8H,9H2,1H3
InChIKeyHOLXJSURQUQCAT-UHFFFAOYSA-N
XLogP3.10
TPSA104.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
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'}

Analyze methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate (CID 948690) is methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COc2cc([N+](=O)[O-])cc3cccnc23)o1.
What is the InChIKey of methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate?
The InChIKey is HOLXJSURQUQCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c1-22-16(19)13-5-4-12(24-13)9-23-14-8-11(18(20)21)7-10-3-2-6-17-15(10)14/h2-8H,9H2,1H3.
What are the key properties of methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate?
methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate has a molecular weight of 328.28 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(6-nitroquinolin-8-yl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 948690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).