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

C14H15N3O3 — CID 22136521

IUPAC3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
SMILESC=Cc1nn(C2CCCCO2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H15N3O3/c1-2-12-11-7-6-10(17(18)19)9-13(11)16(15-12)14-5-3-4-8-20-14/h2,6-7,9,14H,1,3-5,8H2
InChIKeyIEMBBRREYDQHSN-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.29
Rot. Bonds3

About 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole

3-ethenyl-6-nitro-1-(oxan-2-yl)indazole (PubChem CID 22136521) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
PubChem CID22136521
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
SMILESC=Cc1nn(C2CCCCO2)c2cc([N+](=O)[O-])ccc12
InChIInChI=1S/C14H15N3O3/c1-2-12-11-7-6-10(17(18)19)9-13(11)16(15-12)14-5-3-4-8-20-14/h2,6-7,9,14H,1,3-5,8H2
InChIKeyIEMBBRREYDQHSN-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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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole?
The IUPAC name of 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole (CID 22136521) is 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole.
What is the SMILES notation for 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole?
The canonical SMILES for 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole is C=Cc1nn(C2CCCCO2)c2cc([N+](=O)[O-])ccc12.
What is the InChIKey of 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole?
The InChIKey is IEMBBRREYDQHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-2-12-11-7-6-10(17(18)19)9-13(11)16(15-12)14-5-3-4-8-20-14/h2,6-7,9,14H,1,3-5,8H2.
What are the key properties of 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole?
3-ethenyl-6-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 3-ethenyl-6-nitro-1-(oxan-2-yl)indazole is sourced from PubChem (CID 22136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).