6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline

C16H12N2O4 — CID 118723551

IUPAC6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline
SMILESCOc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])o3)ccc2c1
InChIInChI=1S/C16H12N2O4/c1-21-14-6-8-15-11(10-14)2-3-12(17-15)4-5-13-7-9-16(22-13)18(19)20/h2-10H,1H3/b5-4+
InChIKeyBVSBIAWPKYIFEG-SNAWJCMRSA-N
MW296.28 g/mol
LogP3.91
Rot. Bonds4

About 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline

6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline (PubChem CID 118723551) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline.

Molecular Properties

Compound Name6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline
PubChem CID118723551
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline
SMILESCOc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])o3)ccc2c1
InChIInChI=1S/C16H12N2O4/c1-21-14-6-8-15-11(10-14)2-3-12(17-15)4-5-13-7-9-16(22-13)18(19)20/h2-10H,1H3/b5-4+
InChIKeyBVSBIAWPKYIFEG-SNAWJCMRSA-N
XLogP3.91
TPSA78.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline?
The IUPAC name of 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline (CID 118723551) is 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline.
What is the SMILES notation for 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline?
The canonical SMILES for 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline is COc1ccc2nc(/C=C/c3ccc([N+](=O)[O-])o3)ccc2c1.
What is the InChIKey of 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline?
The InChIKey is BVSBIAWPKYIFEG-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-14-6-8-15-11(10-14)2-3-12(17-15)4-5-13-7-9-16(22-13)18(19)20/h2-10H,1H3/b5-4+.
What are the key properties of 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline?
6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline has a molecular weight of 296.28 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline is sourced from PubChem (CID 118723551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).