2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione

C21H16ClN3O2 — CID 87114130

IUPAC2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione
SMILESCc1nnc(Cl)cc1C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H16ClN3O2/c1-13-17(12-19(22)24-23-13)18(11-14-7-3-2-4-8-14)25-20(26)15-9-5-6-10-16(15)21(25)27/h2-10,12,18H,11H2,1H3
InChIKeyLIZILXMRXAFSCC-UHFFFAOYSA-N
MW377.83 g/mol
LogP4.02
Rot. Bonds4

About 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione

2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione (PubChem CID 87114130) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione
PubChem CID87114130
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione
SMILESCc1nnc(Cl)cc1C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H16ClN3O2/c1-13-17(12-19(22)24-23-13)18(11-14-7-3-2-4-8-14)25-20(26)15-9-5-6-10-16(15)21(25)27/h2-10,12,18H,11H2,1H3
InChIKeyLIZILXMRXAFSCC-UHFFFAOYSA-N
XLogP4.02
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione (CID 87114130) is 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione is Cc1nnc(Cl)cc1C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione?
The InChIKey is LIZILXMRXAFSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c1-13-17(12-19(22)24-23-13)18(11-14-7-3-2-4-8-14)25-20(26)15-9-5-6-10-16(15)21(25)27/h2-10,12,18H,11H2,1H3.
What are the key properties of 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione?
2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione has a molecular weight of 377.83 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloro-3-methylpyridazin-4-yl)-2-phenylethyl]isoindole-1,3-dione is sourced from PubChem (CID 87114130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).