tert-butyl benzotriazole-1-carboxylate

C11H13N3O2 — CID 3713879

IUPACtert-butyl benzotriazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7H,1-3H3
InChIKeyNWMQPTCDOIQMHM-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.21
Rot. Bonds

About tert-butyl benzotriazole-1-carboxylate

tert-butyl benzotriazole-1-carboxylate (PubChem CID 3713879) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is tert-butyl benzotriazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl benzotriazole-1-carboxylate
PubChem CID3713879
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nametert-butyl benzotriazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nnc2ccccc21
InChIInChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7H,1-3H3
InChIKeyNWMQPTCDOIQMHM-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl benzotriazole-1-carboxylate?
The IUPAC name of tert-butyl benzotriazole-1-carboxylate (CID 3713879) is tert-butyl benzotriazole-1-carboxylate.
What is the SMILES notation for tert-butyl benzotriazole-1-carboxylate?
The canonical SMILES for tert-butyl benzotriazole-1-carboxylate is CC(C)(C)OC(=O)n1nnc2ccccc21.
What is the InChIKey of tert-butyl benzotriazole-1-carboxylate?
The InChIKey is NWMQPTCDOIQMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)14-9-7-5-4-6-8(9)12-13-14/h4-7H,1-3H3.
What are the key properties of tert-butyl benzotriazole-1-carboxylate?
tert-butyl benzotriazole-1-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl benzotriazole-1-carboxylate is sourced from PubChem (CID 3713879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).