2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole

C12H9N3O3 — CID 19034688

IUPAC2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1cnc2ccccc2c1C1=NCCO1
InChIInChI=1S/C12H9N3O3/c16-15(17)10-7-14-9-4-2-1-3-8(9)11(10)12-13-5-6-18-12/h1-4,7H,5-6H2
InChIKeyOAXHFUQUIFHNNI-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.92
Rot. Bonds2

About 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole

2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 19034688) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole
PubChem CID19034688
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole
SMILESO=[N+]([O-])c1cnc2ccccc2c1C1=NCCO1
InChIInChI=1S/C12H9N3O3/c16-15(17)10-7-14-9-4-2-1-3-8(9)11(10)12-13-5-6-18-12/h1-4,7H,5-6H2
InChIKeyOAXHFUQUIFHNNI-UHFFFAOYSA-N
XLogP1.92
TPSA77.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.92
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 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole (CID 19034688) is 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole is O=[N+]([O-])c1cnc2ccccc2c1C1=NCCO1.
What is the InChIKey of 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is OAXHFUQUIFHNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c16-15(17)10-7-14-9-4-2-1-3-8(9)11(10)12-13-5-6-18-12/h1-4,7H,5-6H2.
What are the key properties of 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole?
2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 243.22 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitroquinolin-4-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19034688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).