3-(benzotriazol-1-yl)cyclohex-2-en-1-one

C12H11N3O — CID 3826651

IUPAC3-(benzotriazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(n2nnc3ccccc32)CCC1
InChIInChI=1S/C12H11N3O/c16-10-5-3-4-9(8-10)15-12-7-2-1-6-11(12)13-14-15/h1-2,6-8H,3-5H2
InChIKeyZNDAUJMFQICOHG-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.03
Rot. Bonds1

About 3-(benzotriazol-1-yl)cyclohex-2-en-1-one

3-(benzotriazol-1-yl)cyclohex-2-en-1-one (PubChem CID 3826651) has the molecular formula C12H11N3O and a molecular weight of 213.24 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)cyclohex-2-en-1-one
PubChem CID3826651
Molecular FormulaC12H11N3O
Molecular Weight213.24 g/mol
Exact Mass213.09
IUPAC Name3-(benzotriazol-1-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(n2nnc3ccccc32)CCC1
InChIInChI=1S/C12H11N3O/c16-10-5-3-4-9(8-10)15-12-7-2-1-6-11(12)13-14-15/h1-2,6-8H,3-5H2
InChIKeyZNDAUJMFQICOHG-UHFFFAOYSA-N
XLogP2.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)cyclohex-2-en-1-one (CID 3826651) is 3-(benzotriazol-1-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)cyclohex-2-en-1-one is O=C1C=C(n2nnc3ccccc32)CCC1.
What is the InChIKey of 3-(benzotriazol-1-yl)cyclohex-2-en-1-one?
The InChIKey is ZNDAUJMFQICOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O/c16-10-5-3-4-9(8-10)15-12-7-2-1-6-11(12)13-14-15/h1-2,6-8H,3-5H2.
What are the key properties of 3-(benzotriazol-1-yl)cyclohex-2-en-1-one?
3-(benzotriazol-1-yl)cyclohex-2-en-1-one has a molecular weight of 213.24 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 3826651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).