5-methyl-2H-benzotriazole;5-nitro-1H-indazole

C14H12N6O2 — CID 67856400

IUPAC5-methyl-2H-benzotriazole;5-nitro-1H-indazole
SMILESCc1ccc2n[nH]nc2c1.O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIInChI=1S/C7H5N3O2.C7H7N3/c11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-5-2-3-6-7(4-5)9-10-8-6/h1-4H,(H,8,9);2-4H,1H3,(H,8,9,10)
InChIKeyYYDHKTLLOGXXIH-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.74
Rot. Bonds1

About 5-methyl-2H-benzotriazole;5-nitro-1H-indazole

5-methyl-2H-benzotriazole;5-nitro-1H-indazole (PubChem CID 67856400) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 5-methyl-2H-benzotriazole;5-nitro-1H-indazole.

Molecular Properties

Compound Name5-methyl-2H-benzotriazole;5-nitro-1H-indazole
PubChem CID67856400
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name5-methyl-2H-benzotriazole;5-nitro-1H-indazole
SMILESCc1ccc2n[nH]nc2c1.O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIInChI=1S/C7H5N3O2.C7H7N3/c11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-5-2-3-6-7(4-5)9-10-8-6/h1-4H,(H,8,9);2-4H,1H3,(H,8,9,10)
InChIKeyYYDHKTLLOGXXIH-UHFFFAOYSA-N
XLogP2.74
TPSA113.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-Nitroindazole
CID 1893
5-Nitroindazole
CID 21501
6-methyl-7-nitro-1H-indazole
CID 1480032
5,7-Dinitro-1H-indazole
CID 610327
4-fluoro-7-nitro-1H-indazole
CID 1489294
3,5-Dimethyl-8-nitro-1,6-dihydropyrazolo[4,3-f]indazole
CID 14185409
5,6-Dinitro-1H-indazole
CID 96063
6-Methyl-5-nitro-1H-indazole
CID 1480034
4-Methyl-5-nitro-1H-indazole
CID 1489115
7-Nitro-1H-indazol-6-amine
CID 12612955
4-Nitro-1H-indazol-7-amine
CID 21486272
4-Nitro-1H-indazol-5-amine
CID 68264655

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2H-benzotriazole;5-nitro-1H-indazole?
The IUPAC name of 5-methyl-2H-benzotriazole;5-nitro-1H-indazole (CID 67856400) is 5-methyl-2H-benzotriazole;5-nitro-1H-indazole.
What is the SMILES notation for 5-methyl-2H-benzotriazole;5-nitro-1H-indazole?
The canonical SMILES for 5-methyl-2H-benzotriazole;5-nitro-1H-indazole is Cc1ccc2n[nH]nc2c1.O=[N+]([O-])c1ccc2[nH]ncc2c1.
What is the InChIKey of 5-methyl-2H-benzotriazole;5-nitro-1H-indazole?
The InChIKey is YYDHKTLLOGXXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2.C7H7N3/c11-10(12)6-1-2-7-5(3-6)4-8-9-7;1-5-2-3-6-7(4-5)9-10-8-6/h1-4H,(H,8,9);2-4H,1H3,(H,8,9,10).
What are the key properties of 5-methyl-2H-benzotriazole;5-nitro-1H-indazole?
5-methyl-2H-benzotriazole;5-nitro-1H-indazole has a molecular weight of 296.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2H-benzotriazole;5-nitro-1H-indazole is sourced from PubChem (CID 67856400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).