3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

C13H18N4O3 — CID 76847904

IUPAC3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCOc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1
InChIInChI=1S/C13H18N4O3/c1-20-12-6-8(4-5-14-12)13-10-7-9(17(18)19)2-3-11(10)15-16-13/h4-6,9-11,13,15-16H,2-3,7H2,1H3
InChIKeyRRTKIHGJEJBAGV-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.05
Rot. Bonds3

About 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole

3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 76847904) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID76847904
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESCOc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1
InChIInChI=1S/C13H18N4O3/c1-20-12-6-8(4-5-14-12)13-10-7-9(17(18)19)2-3-11(10)15-16-13/h4-6,9-11,13,15-16H,2-3,7H2,1H3
InChIKeyRRTKIHGJEJBAGV-UHFFFAOYSA-N
XLogP1.05
TPSA89.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 76847904) is 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is COc1cc(C2NNC3CCC([N+](=O)[O-])CC32)ccn1.
What is the InChIKey of 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is RRTKIHGJEJBAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-20-12-6-8(4-5-14-12)13-10-7-9(17(18)19)2-3-11(10)15-16-13/h4-6,9-11,13,15-16H,2-3,7H2,1H3.
What are the key properties of 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 278.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pyridinyl)-5-nitro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 76847904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).