6-ethenyl-5-nitro-1-(oxan-2-yl)indazole

C14H15N3O3 — CID 171567671

IUPAC6-ethenyl-5-nitro-1-(oxan-2-yl)indazole
SMILESC=Cc1cc2c(cnn2C2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-2-10-7-12-11(8-13(10)17(18)19)9-15-16(12)14-5-3-4-6-20-14/h2,7-9,14H,1,3-6H2
InChIKeyCLKQCCASHNBNBH-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.29
Rot. Bonds3

About 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole

6-ethenyl-5-nitro-1-(oxan-2-yl)indazole (PubChem CID 171567671) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name6-ethenyl-5-nitro-1-(oxan-2-yl)indazole
PubChem CID171567671
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name6-ethenyl-5-nitro-1-(oxan-2-yl)indazole
SMILESC=Cc1cc2c(cnn2C2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O3/c1-2-10-7-12-11(8-13(10)17(18)19)9-15-16(12)14-5-3-4-6-20-14/h2,7-9,14H,1,3-6H2
InChIKeyCLKQCCASHNBNBH-UHFFFAOYSA-N
XLogP3.29
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
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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Related Compounds

7-nitro-1-[(2R)-oxan-2-yl]indazole
CID 97052367
5-chloro-4-nitro-1-(oxan-2-yl)pyrazole
CID 90010622
2-[4-nitro-1-(oxan-2-yl)indazol-6-yl]-1,3,4-oxadiazole
CID 171067199
5-ethyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 126503350
5-methyl-1-(oxan-2-yl)indazol-6-ol
CID 137284218
5-bromo-6-chloro-1-(oxan-2-yl)indazole
CID 139347721
5-bromo-1-[(2S)-oxan-2-yl]pyrazolo[3,4-c]pyridine
CID 124518406
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
6-bromo-1-(oxan-2-yl)pyrazolo[4,3-c]pyridine
CID 121228962
1-[4-nitro-1-[(2S)-oxan-2-yl]pyrazol-5-yl]ethanone
CID 124674893
4-fluoro-1-(oxan-2-yl)-6-prop-2-enylindazole
CID 171067202
1-[(2S)-oxan-2-yl]indazole
CID 124562379

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole (CID 171567671) is 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole is C=Cc1cc2c(cnn2C2CCCCO2)cc1[N+](=O)[O-].
What is the InChIKey of 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole?
The InChIKey is CLKQCCASHNBNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-10-7-12-11(8-13(10)17(18)19)9-15-16(12)14-5-3-4-6-20-14/h2,7-9,14H,1,3-6H2.
What are the key properties of 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole?
6-ethenyl-5-nitro-1-(oxan-2-yl)indazole has a molecular weight of 273.29 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-5-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 171567671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).