3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile

C18H13N5O3 — CID 166173907

IUPAC3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H13N5O3/c19-8-11-5-6-20-22-16(11)10-1-2-13-12(7-10)9-23(18(13)26)14-3-4-15(24)21-17(14)25/h1-2,5-7,14H,3-4,9H2,(H,21,24,25)
InChIKeyMBRLXNCADPAEIL-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.78
Rot. Bonds2

About 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile

3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile (PubChem CID 166173907) has the molecular formula C18H13N5O3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile
PubChem CID166173907
Molecular FormulaC18H13N5O3
Molecular Weight347.33 g/mol
Exact Mass347.10
IUPAC Name3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H13N5O3/c19-8-11-5-6-20-22-16(11)10-1-2-13-12(7-10)9-23(18(13)26)14-3-4-15(24)21-17(14)25/h1-2,5-7,14H,3-4,9H2,(H,21,24,25)
InChIKeyMBRLXNCADPAEIL-UHFFFAOYSA-N
XLogP0.78
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-cyclopropyl-2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridine-3-carbonitrile
CID 156867488
3-(3-oxo-6-pyrido[3,4-b]pyrazin-5-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167929770
3-[3-oxo-6-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723774
3-[6-(6-amino-3-methyl-2-pyridinyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170077033
2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylimidazol-2-yl]benzonitrile
CID 171577475
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-methylimidazol-4-yl]-4-methylbenzonitrile
CID 171075429
3-[6-(2-methylphenyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167767771
3-[6-(1-methylpyrazolo[5,4-b]pyridin-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241381
3-[6-(5-methyl-1H-pyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162723744
3-[6-(5-cyclopropyl-1-methylpyrazol-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075201
3-[3-oxo-6-(2-propan-2-ylpyrazol-3-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166425756
3-[6-(1-methylindazol-3-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177241260

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile (CID 166173907) is 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile is N#Cc1ccnnc1-c1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile?
The InChIKey is MBRLXNCADPAEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O3/c19-8-11-5-6-20-22-16(11)10-1-2-13-12(7-10)9-23(18(13)26)14-3-4-15(24)21-17(14)25/h1-2,5-7,14H,3-4,9H2,(H,21,24,25).
What are the key properties of 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile?
3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile has a molecular weight of 347.33 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]pyridazine-4-carbonitrile is sourced from PubChem (CID 166173907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).