2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide

C10H9N2O+ — CID 91112571

IUPAC2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide
SMILESO=[N+]1NCC2C3=CC=CC3=CC=C21
InChIInChI=1S/C10H9N2O/c13-12-10-5-4-7-2-1-3-8(7)9(10)6-11-12/h1-5,9H,6H2,(H,11,13)/q+1
InChIKeyUCGCWBQEAGZGJR-UHFFFAOYSA-N
MW173.20 g/mol
LogP1.22
Rot. Bonds

About 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide

2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide (PubChem CID 91112571) has the molecular formula C10H9N2O+ and a molecular weight of 173.20 g/mol. Its IUPAC name is 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide.

Molecular Properties

Compound Name2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide
PubChem CID91112571
Molecular FormulaC10H9N2O+
Molecular Weight173.20 g/mol
Exact Mass173.07
IUPAC Name2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide
SMILESO=[N+]1NCC2C3=CC=CC3=CC=C21
InChIInChI=1S/C10H9N2O/c13-12-10-5-4-7-2-1-3-8(7)9(10)6-11-12/h1-5,9H,6H2,(H,11,13)/q+1
InChIKeyUCGCWBQEAGZGJR-UHFFFAOYSA-N
XLogP1.22
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide?
The IUPAC name of 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide (CID 91112571) is 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide.
What is the SMILES notation for 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide?
The canonical SMILES for 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide is O=[N+]1NCC2C3=CC=CC3=CC=C21.
What is the InChIKey of 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide?
The InChIKey is UCGCWBQEAGZGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O/c13-12-10-5-4-7-2-1-3-8(7)9(10)6-11-12/h1-5,9H,6H2,(H,11,13)/q+1.
What are the key properties of 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide?
2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide has a molecular weight of 173.20 g/mol, XLogP of 1.22, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8b-dihydro-1H-cyclopenta[e]indazol-3-ium 3-oxide is sourced from PubChem (CID 91112571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).