methyl 2H-benzotriazole-4-carboxylate

C8H7N3O2 — CID 14534406

IUPACmethyl 2H-benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C8H7N3O2/c1-13-8(12)5-3-2-4-6-7(5)10-11-9-6/h2-4H,1H3,(H,9,10,11)
InChIKeyDSQFYUWSAZEJBL-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.74
Rot. Bonds1

About methyl 2H-benzotriazole-4-carboxylate

methyl 2H-benzotriazole-4-carboxylate (PubChem CID 14534406) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 2H-benzotriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2H-benzotriazole-4-carboxylate
PubChem CID14534406
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl 2H-benzotriazole-4-carboxylate
SMILESCOC(=O)c1cccc2n[nH]nc12
InChIInChI=1S/C8H7N3O2/c1-13-8(12)5-3-2-4-6-7(5)10-11-9-6/h2-4H,1H3,(H,9,10,11)
InChIKeyDSQFYUWSAZEJBL-UHFFFAOYSA-N
XLogP0.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2H-benzotriazole-4-carboxylate?
The IUPAC name of methyl 2H-benzotriazole-4-carboxylate (CID 14534406) is methyl 2H-benzotriazole-4-carboxylate.
What is the SMILES notation for methyl 2H-benzotriazole-4-carboxylate?
The canonical SMILES for methyl 2H-benzotriazole-4-carboxylate is COC(=O)c1cccc2n[nH]nc12.
What is the InChIKey of methyl 2H-benzotriazole-4-carboxylate?
The InChIKey is DSQFYUWSAZEJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)5-3-2-4-6-7(5)10-11-9-6/h2-4H,1H3,(H,9,10,11).
What are the key properties of methyl 2H-benzotriazole-4-carboxylate?
methyl 2H-benzotriazole-4-carboxylate has a molecular weight of 177.16 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-benzotriazole-4-carboxylate is sourced from PubChem (CID 14534406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).