2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C15H15N3O2 — CID 62687658

IUPAC2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1n[nH]c2ccccc12
InChIInChI=1S/C15H15N3O2/c19-14-9-5-1-2-6-10(9)15(20)18(14)13-11-7-3-4-8-12(11)16-17-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)
InChIKeyBAAHCPDRWAACIG-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.24
Rot. Bonds1

About 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 62687658) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID62687658
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1n[nH]c2ccccc12
InChIInChI=1S/C15H15N3O2/c19-14-9-5-1-2-6-10(9)15(20)18(14)13-11-7-3-4-8-12(11)16-17-13/h3-4,7-10H,1-2,5-6H2,(H,16,17)
InChIKeyBAAHCPDRWAACIG-UHFFFAOYSA-N
XLogP2.24
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 62687658) is 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1n[nH]c2ccccc12.
What is the InChIKey of 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is BAAHCPDRWAACIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c19-14-9-5-1-2-6-10(9)15(20)18(14)13-11-7-3-4-8-12(11)16-17-13/h3-4,7-10H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 62687658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).