5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole

C12H13N3O3 — CID 70287752

IUPAC5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole
SMILESCOc1ccc2n[nH]c(C=C(C)[N+](=O)[O-])c2c1C
InChIInChI=1S/C12H13N3O3/c1-7(15(16)17)6-10-12-8(2)11(18-3)5-4-9(12)13-14-10/h4-6H,1-3H3,(H,13,14)
InChIKeyJTEJMJSNCPUFTE-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.52
Rot. Bonds3

About 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole

5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole (PubChem CID 70287752) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole.

Molecular Properties

Compound Name5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole
PubChem CID70287752
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole
SMILESCOc1ccc2n[nH]c(C=C(C)[N+](=O)[O-])c2c1C
InChIInChI=1S/C12H13N3O3/c1-7(15(16)17)6-10-12-8(2)11(18-3)5-4-9(12)13-14-10/h4-6H,1-3H3,(H,13,14)
InChIKeyJTEJMJSNCPUFTE-UHFFFAOYSA-N
XLogP2.52
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole?
The IUPAC name of 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole (CID 70287752) is 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole.
What is the SMILES notation for 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole?
The canonical SMILES for 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole is COc1ccc2n[nH]c(C=C(C)[N+](=O)[O-])c2c1C.
What is the InChIKey of 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole?
The InChIKey is JTEJMJSNCPUFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7(15(16)17)6-10-12-8(2)11(18-3)5-4-9(12)13-14-10/h4-6H,1-3H3,(H,13,14).
What are the key properties of 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole?
5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole has a molecular weight of 247.25 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-methyl-3-(2-nitroprop-1-enyl)-2H-indazole is sourced from PubChem (CID 70287752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).