tert-butyl 3-chloro-6-nitroindazole-1-carboxylate

C12H12ClN3O4 — CID 18373242

IUPACtert-butyl 3-chloro-6-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Cl)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12ClN3O4/c1-12(2,3)20-11(17)15-9-6-7(16(18)19)4-5-8(9)10(13)14-15/h4-6H,1-3H3
InChIKeyGDLPSTZFEFRBQA-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl 3-chloro-6-nitroindazole-1-carboxylate

tert-butyl 3-chloro-6-nitroindazole-1-carboxylate (PubChem CID 18373242) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is tert-butyl 3-chloro-6-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-6-nitroindazole-1-carboxylate
PubChem CID18373242
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Nametert-butyl 3-chloro-6-nitroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(Cl)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12ClN3O4/c1-12(2,3)20-11(17)15-9-6-7(16(18)19)4-5-8(9)10(13)14-15/h4-6H,1-3H3
InChIKeyGDLPSTZFEFRBQA-UHFFFAOYSA-N
XLogP3.38
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.38
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

(3-chloro-6-nitroindazol-1-yl) acetate
CID 171137820
tert-butyl 6-nitro-3-(1,2,3,6-tetrahydropyridin-4-yl)indazole-1-carboxylate
CID 165381988
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
1-(3-chloro-5-nitroindazol-1-yl)ethanone
CID 2777625
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate
CID 57444044
tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
CID 59335002
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 3-(bromomethyl)-5-nitroindazole-1-carboxylate;2-[(5-nitro-2H-indazol-3-yl)methyl]isoindole-1,3-dione
CID 159501700
tert-butyl 2-(2-chloro-5-nitrophenyl)benzimidazole-1-carboxylate
CID 90031467
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 6-aminoindole-1-carboxylate;tert-butyl 6-nitroindole-1-carboxylate;molecular hydrogen
CID 158779488
tert-butyl 5-nitro-2,3-dioxoindole-1-carboxylate
CID 11779075

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-6-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 3-chloro-6-nitroindazole-1-carboxylate (CID 18373242) is tert-butyl 3-chloro-6-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-6-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-6-nitroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(Cl)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl 3-chloro-6-nitroindazole-1-carboxylate?
The InChIKey is GDLPSTZFEFRBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-12(2,3)20-11(17)15-9-6-7(16(18)19)4-5-8(9)10(13)14-15/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-chloro-6-nitroindazole-1-carboxylate?
tert-butyl 3-chloro-6-nitroindazole-1-carboxylate has a molecular weight of 297.70 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-6-nitroindazole-1-carboxylate is sourced from PubChem (CID 18373242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).