2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole

C14H13N5O4 — CID 171067199

IUPAC2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnco2)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H13N5O4/c20-19(21)12-6-9(14-17-15-8-23-14)5-11-10(12)7-16-18(11)13-3-1-2-4-22-13/h5-8,13H,1-4H2
InChIKeyGPOIVKMAOAHRAJ-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.69
Rot. Bonds3

About 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole

2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole (PubChem CID 171067199) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole
PubChem CID171067199
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])c1cc(-c2nnco2)cc2c1cnn2C1CCCCO1
InChIInChI=1S/C14H13N5O4/c20-19(21)12-6-9(14-17-15-8-23-14)5-11-10(12)7-16-18(11)13-3-1-2-4-22-13/h5-8,13H,1-4H2
InChIKeyGPOIVKMAOAHRAJ-UHFFFAOYSA-N
XLogP2.69
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

6-(3-methyl-1,2,4-triazol-4-yl)-4-nitro-1-(oxan-2-yl)indazole
CID 171066938
6-(2-methylimidazol-1-yl)-4-nitro-1-(oxan-2-yl)indazole
CID 171067789
6-ethenyl-5-nitro-1-(oxan-2-yl)indazole
CID 171567671
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
5-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126503350
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
CID 124674893
7-nitro-1-[(2R)-oxan-2-yl]indazole
CID 97052367
4-bromo-1-(oxan-2-yl)pyrazolo[3,4-c]pyridine
CID 121228913
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406
1-(oxan-2-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]indazole-4-carboxylic acid
CID 155167536
6-(4-fluorophenyl)-1-(oxan-2-yl)indazole-4-carboxylic acid
CID 162677646
4-fluoro-1-(oxan-2-yl)-6-prop-2-enylindazole
CID 171067202

Frequently Asked Questions

What is the IUPAC name of 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole (CID 171067199) is 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole is O=[N+]([O-])c1cc(-c2nnco2)cc2c1cnn2C1CCCCO1.
What is the InChIKey of 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole?
The InChIKey is GPOIVKMAOAHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4/c20-19(21)12-6-9(14-17-15-8-23-14)5-11-10(12)7-16-18(11)13-3-1-2-4-22-13/h5-8,13H,1-4H2.
What are the key properties of 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole?
2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole has a molecular weight of 315.29 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 171067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).