2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline

C17H12N2O3 — CID 6445032

IUPAC2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/c2ccc3ccccc3n2)o1
InChIInChI=1S/C17H12N2O3/c20-19(21)17-12-11-15(22-17)7-3-2-6-14-10-9-13-5-1-4-8-16(13)18-14/h1-12H/b6-2+,7-3+
InChIKeyNUPPLLNRGWABIA-YPCIICBESA-N
MW292.29 g/mol
LogP4.46
Rot. Bonds4

About 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline

2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline (PubChem CID 6445032) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline.

Molecular Properties

Compound Name2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
PubChem CID6445032
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline
SMILESO=[N+]([O-])c1ccc(/C=C/C=C/c2ccc3ccccc3n2)o1
InChIInChI=1S/C17H12N2O3/c20-19(21)17-12-11-15(22-17)7-3-2-6-14-10-9-13-5-1-4-8-16(13)18-14/h1-12H/b6-2+,7-3+
InChIKeyNUPPLLNRGWABIA-YPCIICBESA-N
XLogP4.46
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-nitro-2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline
CID 154036186
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoxaline
CID 5376326
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3-benzoxazole
CID 14738165
2-[(Z)-2-bromoethenyl]-5-nitrofuran
CID 6081936
2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinoline-4-carboxamide
CID 5377642
2-(4-pyridin-2-ylbuta-1,3-dienyl)quinoline
CID 91436844
2-nitro-5-[(Z)-2-nitroethenyl]furan
CID 23273708
2-[(E)-2-chloroethenyl]-5-nitrofuran
CID 127261425
2,2-dimethyl-5-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]-1,3-dioxane-4,6-dione
CID 74229599
4-[2-(5-nitrofuran-2-yl)ethenyl]pyrimidin-2-amine
CID 131858262
2-methyl-4-[(E)-2-(5-nitrofuran-2-yl)ethenyl]pyrimidine
CID 121223245
N',N'-diethyl-N-[2-[(E)-2-(5-nitrofuran-2-yl)ethenyl]quinolin-8-yl]ethane-1,2-diamine
CID 6446018

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline?
The IUPAC name of 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline (CID 6445032) is 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline.
What is the SMILES notation for 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline?
The canonical SMILES for 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline is O=[N+]([O-])c1ccc(/C=C/C=C/c2ccc3ccccc3n2)o1.
What is the InChIKey of 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline?
The InChIKey is NUPPLLNRGWABIA-YPCIICBESA-N. The full InChI is InChI=1S/C17H12N2O3/c20-19(21)17-12-11-15(22-17)7-3-2-6-14-10-9-13-5-1-4-8-16(13)18-14/h1-12H/b6-2+,7-3+.
What are the key properties of 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline?
2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline has a molecular weight of 292.29 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E)-4-(5-nitrofuran-2-yl)buta-1,3-dienyl]quinoline is sourced from PubChem (CID 6445032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).