5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol

C7H13N3O3 — CID 170906454

IUPAC5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol
SMILESO=[N+]([O-])C1CCC2NNC(O)C2C1
InChIInChI=1S/C7H13N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h4-9,11H,1-3H2
InChIKeyYONDKJUNFIKGQF-UHFFFAOYSA-N
MW187.20 g/mol
LogP-0.77
Rot. Bonds1

About 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol

5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol (PubChem CID 170906454) has the molecular formula C7H13N3O3 and a molecular weight of 187.20 g/mol. Its IUPAC name is 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol.

Molecular Properties

Compound Name5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol
PubChem CID170906454
Molecular FormulaC7H13N3O3
Molecular Weight187.20 g/mol
Exact Mass187.10
IUPAC Name5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol
SMILESO=[N+]([O-])C1CCC2NNC(O)C2C1
InChIInChI=1S/C7H13N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h4-9,11H,1-3H2
InChIKeyYONDKJUNFIKGQF-UHFFFAOYSA-N
XLogP-0.77
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol?
The IUPAC name of 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol (CID 170906454) is 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol.
What is the SMILES notation for 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol?
The canonical SMILES for 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol is O=[N+]([O-])C1CCC2NNC(O)C2C1.
What is the InChIKey of 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol?
The InChIKey is YONDKJUNFIKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O3/c11-7-5-3-4(10(12)13)1-2-6(5)8-9-7/h4-9,11H,1-3H2.
What are the key properties of 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol?
5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol has a molecular weight of 187.20 g/mol, XLogP of -0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-ol is sourced from PubChem (CID 170906454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).