1-tert-butyl-5-nitroindazole

C11H13N3O2 — CID 15147634

IUPAC1-tert-butyl-5-nitroindazole
SMILESCC(C)(C)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O2/c1-11(2,3)13-10-5-4-9(14(15)16)6-8(10)7-12-13/h4-7H,1-3H3
InChIKeyAIQXVUGRIVYISC-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.70
Rot. Bonds1

About 1-tert-butyl-5-nitroindazole

1-tert-butyl-5-nitroindazole (PubChem CID 15147634) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-tert-butyl-5-nitroindazole.

Molecular Properties

Compound Name1-tert-butyl-5-nitroindazole
PubChem CID15147634
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name1-tert-butyl-5-nitroindazole
SMILESCC(C)(C)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C11H13N3O2/c1-11(2,3)13-10-5-4-9(14(15)16)6-8(10)7-12-13/h4-7H,1-3H3
InChIKeyAIQXVUGRIVYISC-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

2-amino-2-methyl-3-(5-nitroindazol-1-yl)propanenitrile
CID 69339825
tert-butyl 5-nitroindazole-1-carboxylate
CID 11499917
methane;methyl 5-nitroindazole-1-carboxylate
CID 175242538
1-methyl-6-nitroquinazolin-2-one
CID 135386678
1-[(2R)-2-methoxypropyl]-5-nitroindazole
CID 141387350
(1-tert-butylindazol-5-yl)methanol
CID 165154420
tert-butyl N-[3-(5-nitroindazol-1-yl)propyl]carbamate
CID 172610258
1-(1-ethylpiperidin-4-yl)-5-nitroindazole
CID 68610601
5-nitroindol-1-amine
CID 10583430
trimethyl-(5-nitroindol-1-yl)silane
CID 553560
1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
CID 16796352
1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
CID 130297486

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-nitroindazole?
The IUPAC name of 1-tert-butyl-5-nitroindazole (CID 15147634) is 1-tert-butyl-5-nitroindazole.
What is the SMILES notation for 1-tert-butyl-5-nitroindazole?
The canonical SMILES for 1-tert-butyl-5-nitroindazole is CC(C)(C)n1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-tert-butyl-5-nitroindazole?
The InChIKey is AIQXVUGRIVYISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-11(2,3)13-10-5-4-9(14(15)16)6-8(10)7-12-13/h4-7H,1-3H3.
What are the key properties of 1-tert-butyl-5-nitroindazole?
1-tert-butyl-5-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-5-nitroindazole is sourced from PubChem (CID 15147634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).