1-methyl-7-nitrobenzotriazole

C7H6N4O2 — CID 601138

IUPAC1-methyl-7-nitrobenzotriazole
SMILESCn1nnc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C7H6N4O2/c1-10-7-5(8-9-10)3-2-4-6(7)11(12)13/h2-4H,1H3
InChIKeyXCAKJJBLSHSJNZ-UHFFFAOYSA-N
MW178.15 g/mol
LogP0.88
Rot. Bonds1

About 1-methyl-7-nitrobenzotriazole

1-methyl-7-nitrobenzotriazole (PubChem CID 601138) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1-methyl-7-nitrobenzotriazole.

Molecular Properties

Compound Name1-methyl-7-nitrobenzotriazole
PubChem CID601138
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1-methyl-7-nitrobenzotriazole
SMILESCn1nnc2cccc([N+](=O)[O-])c21
InChIInChI=1S/C7H6N4O2/c1-10-7-5(8-9-10)3-2-4-6(7)11(12)13/h2-4H,1H3
InChIKeyXCAKJJBLSHSJNZ-UHFFFAOYSA-N
XLogP0.88
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 50.88
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-nitrobenzotriazole?
The IUPAC name of 1-methyl-7-nitrobenzotriazole (CID 601138) is 1-methyl-7-nitrobenzotriazole.
What is the SMILES notation for 1-methyl-7-nitrobenzotriazole?
The canonical SMILES for 1-methyl-7-nitrobenzotriazole is Cn1nnc2cccc([N+](=O)[O-])c21.
What is the InChIKey of 1-methyl-7-nitrobenzotriazole?
The InChIKey is XCAKJJBLSHSJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-10-7-5(8-9-10)3-2-4-6(7)11(12)13/h2-4H,1H3.
What are the key properties of 1-methyl-7-nitrobenzotriazole?
1-methyl-7-nitrobenzotriazole has a molecular weight of 178.15 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-nitrobenzotriazole is sourced from PubChem (CID 601138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).