methyl 6-methoxy-3H-benzotriazole-5-carboxylate

C9H9N3O3 — CID 135562678

IUPACmethyl 6-methoxy-3H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]nnc2cc1OC
InChIInChI=1S/C9H9N3O3/c1-14-8-4-7-6(10-12-11-7)3-5(8)9(13)15-2/h3-4H,1-2H3,(H,10,11,12)
InChIKeyZNWDIENXWNBKIM-UHFFFAOYSA-N
MW207.19 g/mol
LogP0.75
Rot. Bonds2

About methyl 6-methoxy-3H-benzotriazole-5-carboxylate

methyl 6-methoxy-3H-benzotriazole-5-carboxylate (PubChem CID 135562678) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl 6-methoxy-3H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methoxy-3H-benzotriazole-5-carboxylate
PubChem CID135562678
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Namemethyl 6-methoxy-3H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1cc2[nH]nnc2cc1OC
InChIInChI=1S/C9H9N3O3/c1-14-8-4-7-6(10-12-11-7)3-5(8)9(13)15-2/h3-4H,1-2H3,(H,10,11,12)
InChIKeyZNWDIENXWNBKIM-UHFFFAOYSA-N
XLogP0.75
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-methoxy-3H-benzotriazole-5-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 methyl 6-methoxy-3H-benzotriazole-5-carboxylate?
The IUPAC name of methyl 6-methoxy-3H-benzotriazole-5-carboxylate (CID 135562678) is methyl 6-methoxy-3H-benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 6-methoxy-3H-benzotriazole-5-carboxylate?
The canonical SMILES for methyl 6-methoxy-3H-benzotriazole-5-carboxylate is COC(=O)c1cc2[nH]nnc2cc1OC.
What is the InChIKey of methyl 6-methoxy-3H-benzotriazole-5-carboxylate?
The InChIKey is ZNWDIENXWNBKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-14-8-4-7-6(10-12-11-7)3-5(8)9(13)15-2/h3-4H,1-2H3,(H,10,11,12).
What are the key properties of methyl 6-methoxy-3H-benzotriazole-5-carboxylate?
methyl 6-methoxy-3H-benzotriazole-5-carboxylate has a molecular weight of 207.19 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-3H-benzotriazole-5-carboxylate is sourced from PubChem (CID 135562678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).