tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane

C15H23N3O4 — CID 144787069

IUPACtert-butyl 5-nitroindazole-1-carboxylate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O4.C2H6.CH4/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14;1-2;/h4-7H,1-3H3;1-2H3;1H4
InChIKeyACPBKNGNUCGFAR-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.39
Rot. Bonds1

About tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane

tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane (PubChem CID 144787069) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane.

Molecular Properties

Compound Nametert-butyl 5-nitroindazole-1-carboxylate;ethane;methane
PubChem CID144787069
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Nametert-butyl 5-nitroindazole-1-carboxylate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O4.C2H6.CH4/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14;1-2;/h4-7H,1-3H3;1-2H3;1H4
InChIKeyACPBKNGNUCGFAR-UHFFFAOYSA-N
XLogP4.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.39
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'}

Analyze tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-5-nitro-2H-indazole
CID 97550
2-benzyl-5-nitro-2H-indazole
CID 4653102
1-Methyl-5-nitro-1H-indazole
CID 280211
1-(5-Aminoindazol-1-yl)ethanone
CID 49831022
1-Methyl-4-nitro-1H-indazole
CID 280213
Methyl indazole-1-carboxylate
CID 12285829
1,1-Dimethylethyl 5-amino-1H-indazole-1-carboxylate
CID 19800556
1-(4,6-Dinitroindazol-1-yl)ethanone
CID 1821586
1-(5-Nitroindazol-2-yl)ethanone
CID 300410
Methyl indazole-2-carboxylate
CID 12285823
tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
CID 18525862
1-ethyl-4-nitro-1H-indazole
CID 59548701

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane?
The IUPAC name of tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane (CID 144787069) is tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane.
What is the SMILES notation for tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane?
The canonical SMILES for tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane is C.CC.CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane?
The InChIKey is ACPBKNGNUCGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4.C2H6.CH4/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14;1-2;/h4-7H,1-3H3;1-2H3;1H4.
What are the key properties of tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane?
tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane has a molecular weight of 309.37 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-nitroindazole-1-carboxylate;ethane;methane is sourced from PubChem (CID 144787069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).