5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole

C13H12N4O3 — CID 121399208

IUPAC5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole
SMILESCc1ccc2c(cnn2C(C[N+](=O)[O-])c2cnco2)c1
InChIInChI=1S/C13H12N4O3/c1-9-2-3-11-10(4-9)5-15-17(11)12(7-16(18)19)13-6-14-8-20-13/h2-6,8,12H,7H2,1H3
InChIKeyXGIPLLNNHBJHEA-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.20
Rot. Bonds4

About 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole

5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole (PubChem CID 121399208) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole.

Molecular Properties

Compound Name5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole
PubChem CID121399208
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole
SMILESCc1ccc2c(cnn2C(C[N+](=O)[O-])c2cnco2)c1
InChIInChI=1S/C13H12N4O3/c1-9-2-3-11-10(4-9)5-15-17(11)12(7-16(18)19)13-6-14-8-20-13/h2-6,8,12H,7H2,1H3
InChIKeyXGIPLLNNHBJHEA-UHFFFAOYSA-N
XLogP2.20
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
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 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole?
The IUPAC name of 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole (CID 121399208) is 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole.
What is the SMILES notation for 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole?
The canonical SMILES for 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole is Cc1ccc2c(cnn2C(C[N+](=O)[O-])c2cnco2)c1.
What is the InChIKey of 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole?
The InChIKey is XGIPLLNNHBJHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-9-2-3-11-10(4-9)5-15-17(11)12(7-16(18)19)13-6-14-8-20-13/h2-6,8,12H,7H2,1H3.
What are the key properties of 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole?
5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole has a molecular weight of 272.26 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(5-methylindazol-1-yl)-2-nitroethyl]-1,3-oxazole is sourced from PubChem (CID 121399208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).