2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate

C12H14BrN3O2 — CID 66926500

IUPAC2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate
SMILESCC(C)COC(=O)n1nnc2cc(CBr)ccc21
InChIInChI=1S/C12H14BrN3O2/c1-8(2)7-18-12(17)16-11-4-3-9(6-13)5-10(11)14-15-16/h3-5,8H,6-7H2,1-2H3
InChIKeyJDIWDOAEZXOLLR-UHFFFAOYSA-N
MW312.17 g/mol
LogP2.97
Rot. Bonds3

About 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate

2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate (PubChem CID 66926500) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate
PubChem CID66926500
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate
SMILESCC(C)COC(=O)n1nnc2cc(CBr)ccc21
InChIInChI=1S/C12H14BrN3O2/c1-8(2)7-18-12(17)16-11-4-3-9(6-13)5-10(11)14-15-16/h3-5,8H,6-7H2,1-2H3
InChIKeyJDIWDOAEZXOLLR-UHFFFAOYSA-N
XLogP2.97
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate?
The IUPAC name of 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate (CID 66926500) is 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate?
The canonical SMILES for 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate is CC(C)COC(=O)n1nnc2cc(CBr)ccc21.
What is the InChIKey of 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate?
The InChIKey is JDIWDOAEZXOLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-8(2)7-18-12(17)16-11-4-3-9(6-13)5-10(11)14-15-16/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate?
2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate has a molecular weight of 312.17 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(bromomethyl)benzotriazole-1-carboxylate is sourced from PubChem (CID 66926500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).