1-[(4-tert-butylphenyl)methyl]-6-nitroindazole

C18H19N3O2 — CID 16796352

IUPAC1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
SMILESCC(C)(C)c1ccc(Cn2ncc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)15-7-4-13(5-8-15)12-20-17-10-16(21(22)23)9-6-14(17)11-19-20/h4-11H,12H2,1-3H3
InChIKeyRKMUTWZOLYLAHG-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.29
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole

1-[(4-tert-butylphenyl)methyl]-6-nitroindazole (PubChem CID 16796352) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
PubChem CID16796352
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name1-[(4-tert-butylphenyl)methyl]-6-nitroindazole
SMILESCC(C)(C)c1ccc(Cn2ncc3ccc([N+](=O)[O-])cc32)cc1
InChIInChI=1S/C18H19N3O2/c1-18(2,3)15-7-4-13(5-8-15)12-20-17-10-16(21(22)23)9-6-14(17)11-19-20/h4-11H,12H2,1-3H3
InChIKeyRKMUTWZOLYLAHG-UHFFFAOYSA-N
XLogP4.29
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.29
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole (CID 16796352) is 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole is CC(C)(C)c1ccc(Cn2ncc3ccc([N+](=O)[O-])cc32)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole?
The InChIKey is RKMUTWZOLYLAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-18(2,3)15-7-4-13(5-8-15)12-20-17-10-16(21(22)23)9-6-14(17)11-19-20/h4-11H,12H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole?
1-[(4-tert-butylphenyl)methyl]-6-nitroindazole has a molecular weight of 309.37 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-6-nitroindazole is sourced from PubChem (CID 16796352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).