9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C17H12N2O5 — CID 2302953

IUPAC9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C17H12N2O5/c20-17-8-12(10-1-3-11(4-2-10)19(21)22)13-7-15-16(9-14(13)18-17)24-6-5-23-15/h1-4,7-9H,5-6H2,(H,18,20)
InChIKeyYLIGDYQQZUVHEH-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.87
Rot. Bonds2

About 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 2302953) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID2302953
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C17H12N2O5/c20-17-8-12(10-1-3-11(4-2-10)19(21)22)13-7-15-16(9-14(13)18-17)24-6-5-23-15/h1-4,7-9H,5-6H2,(H,18,20)
InChIKeyYLIGDYQQZUVHEH-UHFFFAOYSA-N
XLogP2.87
TPSA94.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
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'}

Analyze 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one 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 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 2302953) is 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)c2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is YLIGDYQQZUVHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-17-8-12(10-1-3-11(4-2-10)19(21)22)13-7-15-16(9-14(13)18-17)24-6-5-23-15/h1-4,7-9H,5-6H2,(H,18,20).
What are the key properties of 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 324.29 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-nitrophenyl)-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 2302953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).