tert-butyl 5-nitroindazole-1-carboxylate

C12H13N3O4 — CID 11499917

IUPACtert-butyl 5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14/h4-7H,1-3H3
InChIKeyYXAJFAVMXBRTMU-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.73
Rot. Bonds1

About tert-butyl 5-nitroindazole-1-carboxylate

tert-butyl 5-nitroindazole-1-carboxylate (PubChem CID 11499917) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is tert-butyl 5-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-nitroindazole-1-carboxylate
PubChem CID11499917
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Nametert-butyl 5-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14/h4-7H,1-3H3
InChIKeyYXAJFAVMXBRTMU-UHFFFAOYSA-N
XLogP2.73
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.73
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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Related Compounds

methane;methyl 5-nitroindazole-1-carboxylate
CID 175242538
tert-butyl 5-hydroxyindazole-1-carboxylate
CID 118798018
methane;methyl 6-nitroindazole-1-carboxylate
CID 174489049
CID 87898542
CID 87898542
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
1-tert-butyl-5-nitroindazole
CID 15147634
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate
CID 18373242
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonyl-[5-(5-nitro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]amino]indazole-1-carboxylate
CID 122507635
tert-butyl 5-(2-aminopyrimidin-4-yl)indazole-1-carboxylate
CID 172532327
tert-butyl 5-(pyrimidin-2-yloxymethyl)indazole-1-carboxylate
CID 53418182
potassium;hydride;2-(5-nitroindazole-1-carbonyl)benzenesulfonic acid
CID 173335404
tert-butyl 5-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)indazole-1-carboxylate
CID 168585602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-nitroindazole-1-carboxylate (CID 11499917) is tert-butyl 5-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of tert-butyl 5-nitroindazole-1-carboxylate?
The InChIKey is YXAJFAVMXBRTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)14-10-5-4-9(15(17)18)6-8(10)7-13-14/h4-7H,1-3H3.
What are the key properties of tert-butyl 5-nitroindazole-1-carboxylate?
tert-butyl 5-nitroindazole-1-carboxylate has a molecular weight of 263.25 g/mol, XLogP of 2.73, 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 is sourced from PubChem (CID 11499917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).