1-tert-butyl-3-nitroindazole

C11H13N3O2 — CID 69036629

IUPAC1-tert-butyl-3-nitroindazole
SMILESCC(C)(C)n1nc([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C11H13N3O2/c1-11(2,3)13-9-7-5-4-6-8(9)10(12-13)14(15)16/h4-7H,1-3H3
InChIKeyNBCUSICSAQOUQG-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.70
Rot. Bonds1

About 1-tert-butyl-3-nitroindazole

1-tert-butyl-3-nitroindazole (PubChem CID 69036629) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-tert-butyl-3-nitroindazole.

Molecular Properties

Compound Name1-tert-butyl-3-nitroindazole
PubChem CID69036629
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-tert-butyl-3-nitroindazole
SMILESCC(C)(C)n1nc([N+](=O)[O-])c2ccccc21
InChIInChI=1S/C11H13N3O2/c1-11(2,3)13-9-7-5-4-6-8(9)10(12-13)14(15)16/h4-7H,1-3H3
InChIKeyNBCUSICSAQOUQG-UHFFFAOYSA-N
XLogP2.70
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Related Compounds

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CID 823300
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CID 695270
CID 695270
CID 280213
CID 280213
CID 590075
CID 590075
CID 12291317
CID 12291317
CID 28064807
CID 28064807
CID 10987078
CID 10987078
CID 59548701
CID 59548701
CID 56773842
CID 56773842

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-nitroindazole?
The IUPAC name of 1-tert-butyl-3-nitroindazole (CID 69036629) is 1-tert-butyl-3-nitroindazole.
What is the SMILES notation for 1-tert-butyl-3-nitroindazole?
The canonical SMILES for 1-tert-butyl-3-nitroindazole is CC(C)(C)n1nc([N+](=O)[O-])c2ccccc21.
What is the InChIKey of 1-tert-butyl-3-nitroindazole?
The InChIKey is NBCUSICSAQOUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-11(2,3)13-9-7-5-4-6-8(9)10(12-13)14(15)16/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-3-nitroindazole?
1-tert-butyl-3-nitroindazole has a molecular weight of 219.24 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-nitroindazole is sourced from PubChem (CID 69036629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).