6-bromo-1-methyl-3a,7a-dihydrobenzotriazole

C7H8BrN3 — CID 91758824

IUPAC6-bromo-1-methyl-3a,7a-dihydrobenzotriazole
SMILESCN1N=NC2C=CC(Br)=CC21
InChIInChI=1S/C7H8BrN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4,6-7H,1H3
InChIKeyBPJZJNVDOMURJA-UHFFFAOYSA-N
MW214.07 g/mol
LogP1.88
Rot. Bonds

About 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole

6-bromo-1-methyl-3a,7a-dihydrobenzotriazole (PubChem CID 91758824) has the molecular formula C7H8BrN3 and a molecular weight of 214.07 g/mol. Its IUPAC name is 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole.

Molecular Properties

Compound Name6-bromo-1-methyl-3a,7a-dihydrobenzotriazole
PubChem CID91758824
Molecular FormulaC7H8BrN3
Molecular Weight214.07 g/mol
Exact Mass212.99
IUPAC Name6-bromo-1-methyl-3a,7a-dihydrobenzotriazole
SMILESCN1N=NC2C=CC(Br)=CC21
InChIInChI=1S/C7H8BrN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4,6-7H,1H3
InChIKeyBPJZJNVDOMURJA-UHFFFAOYSA-N
XLogP1.88
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole?
The IUPAC name of 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole (CID 91758824) is 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole.
What is the SMILES notation for 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole?
The canonical SMILES for 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole is CN1N=NC2C=CC(Br)=CC21.
What is the InChIKey of 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole?
The InChIKey is BPJZJNVDOMURJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN3/c1-11-7-4-5(8)2-3-6(7)9-10-11/h2-4,6-7H,1H3.
What are the key properties of 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole?
6-bromo-1-methyl-3a,7a-dihydrobenzotriazole has a molecular weight of 214.07 g/mol, XLogP of 1.88, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-methyl-3a,7a-dihydrobenzotriazole is sourced from PubChem (CID 91758824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).