methyl 2H-benzotriazole-5-carboxylate

C8H7N3O2 — CID 6409672

IUPACmethyl 2H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C8H7N3O2/c1-13-8(12)5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3,(H,9,10,11)
InChIKeyZMMBQCILDZFYKX-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.74
Rot. Bonds1

About methyl 2H-benzotriazole-5-carboxylate

methyl 2H-benzotriazole-5-carboxylate (PubChem CID 6409672) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is methyl 2H-benzotriazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2H-benzotriazole-5-carboxylate
PubChem CID6409672
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Namemethyl 2H-benzotriazole-5-carboxylate
SMILESCOC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C8H7N3O2/c1-13-8(12)5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3,(H,9,10,11)
InChIKeyZMMBQCILDZFYKX-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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Related Compounds

N-ethoxy-2H-benzotriazole-5-carboxamide
CID 47143794
methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate
CID 43422543
methyl phenazine-2-carboxylate
CID 617185
ethyl 3-(2H-benzotriazol-5-yl)-3-oxopropanoate
CID 70925636
methyl 3-methyl-2H-indazole-6-carboxylate
CID 22387979
ethyl 3-[2-(2H-benzotriazole-5-carbonyl)hydrazinyl]-3-oxopropanoate
CID 6737317
methyl 7-chlorophenazine-2-carboxylate
CID 154715967
N-cyano-2H-benzotriazole-5-carboxamide
CID 79194038
methyl 3-tert-butyl-2H-indazole-5-carboxylate
CID 59436662
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
CID 70265363
CID 70265363
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of methyl 2H-benzotriazole-5-carboxylate?
The IUPAC name of methyl 2H-benzotriazole-5-carboxylate (CID 6409672) is methyl 2H-benzotriazole-5-carboxylate.
What is the SMILES notation for methyl 2H-benzotriazole-5-carboxylate?
The canonical SMILES for methyl 2H-benzotriazole-5-carboxylate is COC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of methyl 2H-benzotriazole-5-carboxylate?
The InChIKey is ZMMBQCILDZFYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-13-8(12)5-2-3-6-7(4-5)10-11-9-6/h2-4H,1H3,(H,9,10,11).
What are the key properties of methyl 2H-benzotriazole-5-carboxylate?
methyl 2H-benzotriazole-5-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-5-carboxylate is sourced from PubChem (CID 6409672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).