2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione

C11H11N3O2 — CID 140972935

IUPAC2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione
SMILESO=C1NNCC2Nc3ccccc3C(=O)C12
InChIInChI=1S/C11H11N3O2/c15-10-6-3-1-2-4-7(6)13-8-5-12-14-11(16)9(8)10/h1-4,8-9,12-13H,5H2,(H,14,16)
InChIKeyZJFIVQAKPCIRTJ-UHFFFAOYSA-N
MW217.23 g/mol
LogP-0.09
Rot. Bonds

About 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione

2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione (PubChem CID 140972935) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione.

Molecular Properties

Compound Name2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione
PubChem CID140972935
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione
SMILESO=C1NNCC2Nc3ccccc3C(=O)C12
InChIInChI=1S/C11H11N3O2/c15-10-6-3-1-2-4-7(6)13-8-5-12-14-11(16)9(8)10/h1-4,8-9,12-13H,5H2,(H,14,16)
InChIKeyZJFIVQAKPCIRTJ-UHFFFAOYSA-N
XLogP-0.09
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione with MolForge

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Related Compounds

2,3,4,4a,9a,10-hexahydro-1H-acridin-9-one
CID 659071
3-methyl-2,3-dihydro-1H-quinolin-4-one
CID 14714861
2-amino-1,2-dihydroindol-3-one;hydrochloride
CID 146048624
3-oxo-1,2-dihydroindole-2-carbonitrile
CID 133058296
2,3,4a,5,10,10a-hexahydropyridazino[4,5-b]quinoxaline-1,4-dione
CID 67713840
(3S)-3-phenyl-1H-quinoline-2,4-dione
CID 51552290
2-(trifluoromethyl)-2,3-dihydro-1H-quinolin-4-one
CID 12990251
(3R)-3-(methylamino)-1H-quinoline-2,4-dione
CID 7260871
3-(benzenesulfonyl)-2,3-dihydro-1H-quinolin-4-one
CID 132850489
9a,10-dihydro-1H-acridin-9-one
CID 18616822
2,3-dihydro-1H-indazole
CID 18184083
5,6a,7,10,10a,11-hexahydrobenzo[b][1,4]benzodiazepin-6-one
CID 69466527

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione?
The IUPAC name of 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione (CID 140972935) is 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione.
What is the SMILES notation for 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione?
The canonical SMILES for 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione is O=C1NNCC2Nc3ccccc3C(=O)C12.
What is the InChIKey of 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione?
The InChIKey is ZJFIVQAKPCIRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c15-10-6-3-1-2-4-7(6)13-8-5-12-14-11(16)9(8)10/h1-4,8-9,12-13H,5H2,(H,14,16).
What are the key properties of 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione?
2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione has a molecular weight of 217.23 g/mol, XLogP of -0.09, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,10a-hexahydropyridazino[4,5-b]quinoline-1,10-dione is sourced from PubChem (CID 140972935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).