(9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate

C19H14N2O3 — CID 12533452

IUPAC(9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate
SMILESCC(=O)OC1=C2c3ccccc3C(=O)N2N=C(c2ccccc2)C1
InChIInChI=1S/C19H14N2O3/c1-12(22)24-17-11-16(13-7-3-2-4-8-13)20-21-18(17)14-9-5-6-10-15(14)19(21)23/h2-10H,11H2,1H3
InChIKeyRGLSURYRAUWXGH-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.18
Rot. Bonds2

About (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate

(9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate (PubChem CID 12533452) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate.

Molecular Properties

Compound Name(9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate
PubChem CID12533452
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate
SMILESCC(=O)OC1=C2c3ccccc3C(=O)N2N=C(c2ccccc2)C1
InChIInChI=1S/C19H14N2O3/c1-12(22)24-17-11-16(13-7-3-2-4-8-13)20-21-18(17)14-9-5-6-10-15(14)19(21)23/h2-10H,11H2,1H3
InChIKeyRGLSURYRAUWXGH-UHFFFAOYSA-N
XLogP3.18
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate?
The IUPAC name of (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate (CID 12533452) is (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate.
What is the SMILES notation for (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate?
The canonical SMILES for (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate is CC(=O)OC1=C2c3ccccc3C(=O)N2N=C(c2ccccc2)C1.
What is the InChIKey of (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate?
The InChIKey is RGLSURYRAUWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-12(22)24-17-11-16(13-7-3-2-4-8-13)20-21-18(17)14-9-5-6-10-15(14)19(21)23/h2-10H,11H2,1H3.
What are the key properties of (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate?
(9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate has a molecular weight of 318.33 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-oxo-2-phenyl-3H-pyridazino[6,1-a]isoindol-4-yl) acetate is sourced from PubChem (CID 12533452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).