7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one

C13H15N3O4 — CID 80712590

IUPAC7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NC3CCOC3)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C13H15N3O4/c17-13-2-1-8-5-11(14-9-3-4-20-7-9)12(16(18)19)6-10(8)15-13/h5-6,9,14H,1-4,7H2,(H,15,17)
InChIKeyYKAOACSWPQNCGN-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.68
Rot. Bonds3

About 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one

7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one (PubChem CID 80712590) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one
PubChem CID80712590
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(NC3CCOC3)c([N+](=O)[O-])cc2N1
InChIInChI=1S/C13H15N3O4/c17-13-2-1-8-5-11(14-9-3-4-20-7-9)12(16(18)19)6-10(8)15-13/h5-6,9,14H,1-4,7H2,(H,15,17)
InChIKeyYKAOACSWPQNCGN-UHFFFAOYSA-N
XLogP1.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
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 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one (CID 80712590) is 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(NC3CCOC3)c([N+](=O)[O-])cc2N1.
What is the InChIKey of 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YKAOACSWPQNCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-13-2-1-8-5-11(14-9-3-4-20-7-9)12(16(18)19)6-10(8)15-13/h5-6,9,14H,1-4,7H2,(H,15,17).
What are the key properties of 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one?
7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 277.28 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-6-(oxolan-3-ylamino)-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 80712590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).