5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

C12H8N4O5 — CID 61397374

IUPAC5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2ncc3ccc([N+](=O)[O-])cc32)on1
InChIInChI=1S/C12H8N4O5/c17-12(18)10-4-9(21-14-10)6-15-11-3-8(16(19)20)2-1-7(11)5-13-15/h1-5H,6H2,(H,17,18)
InChIKeyCZTUBIXMWGRKPM-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.68
Rot. Bonds4

About 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397374) has the molecular formula C12H8N4O5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397374
Molecular FormulaC12H8N4O5
Molecular Weight288.22 g/mol
Exact Mass288.05
IUPAC Name5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(Cn2ncc3ccc([N+](=O)[O-])cc32)on1
InChIInChI=1S/C12H8N4O5/c17-12(18)10-4-9(21-14-10)6-15-11-3-8(16(19)20)2-1-7(11)5-13-15/h1-5H,6H2,(H,17,18)
InChIKeyCZTUBIXMWGRKPM-UHFFFAOYSA-N
XLogP1.68
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397374) is 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(Cn2ncc3ccc([N+](=O)[O-])cc32)on1.
What is the InChIKey of 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is CZTUBIXMWGRKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O5/c17-12(18)10-4-9(21-14-10)6-15-11-3-8(16(19)20)2-1-7(11)5-13-15/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-nitroindazol-1-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).