5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one

C13H13N3O3 — CID 54440191

IUPAC5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one
SMILESCOc1ccc2n[nH]nc2c1C1=CCC(=O)CC1O
InChIInChI=1S/C13H13N3O3/c1-19-11-5-4-9-13(15-16-14-9)12(11)8-3-2-7(17)6-10(8)18/h3-5,10,18H,2,6H2,1H3,(H,14,15,16)
InChIKeyWNOAMLVUJYBBLA-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.07
Rot. Bonds2

About 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one

5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one (PubChem CID 54440191) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one.

Molecular Properties

Compound Name5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one
PubChem CID54440191
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one
SMILESCOc1ccc2n[nH]nc2c1C1=CCC(=O)CC1O
InChIInChI=1S/C13H13N3O3/c1-19-11-5-4-9-13(15-16-14-9)12(11)8-3-2-7(17)6-10(8)18/h3-5,10,18H,2,6H2,1H3,(H,14,15,16)
InChIKeyWNOAMLVUJYBBLA-UHFFFAOYSA-N
XLogP1.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

silver 5-methoxy-2H-benzotriazol-4-ol
CID 135617169
4-phenyl-2H-benzotriazol-5-ol
CID 135976854
methyl 4,7-dimethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 21191708
2-(4,7-dimethoxy-3-oxo-1,2-dihydroinden-1-yl)-N-methylacetamide
CID 82160023
2-(6-methoxy-2H-benzotriazol-5-yl)acetic acid
CID 175360709
5-(2-methoxynaphthalen-1-yl)-2H-triazole-4-carboxamide
CID 169402068
8-bromo-2,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14119827
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]-2H-benzotriazole-5-carboxamide
CID 129396888
4,9-dimethoxy-3-methyl-2,3-dihydrophenalen-1-one
CID 12943493
(3R)-8-chloro-4,4-difluoro-3-hydroxy-7-methoxy-2,3-dihydroisoquinolin-1-one
CID 129410873
(5R)-5-hydroxy-2-(4-methoxy-3-methylphenyl)cyclohex-2-ene-1,4-dione
CID 170010759
bis(dichloromethane);1,4,5,8,9,12,13,16-octamethoxytetraphenylene
CID 139040001

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one?
The IUPAC name of 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one (CID 54440191) is 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one.
What is the SMILES notation for 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one?
The canonical SMILES for 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one is COc1ccc2n[nH]nc2c1C1=CCC(=O)CC1O.
What is the InChIKey of 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one?
The InChIKey is WNOAMLVUJYBBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-19-11-5-4-9-13(15-16-14-9)12(11)8-3-2-7(17)6-10(8)18/h3-5,10,18H,2,6H2,1H3,(H,14,15,16).
What are the key properties of 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one?
5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one has a molecular weight of 259.26 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-(5-methoxy-2H-benzotriazol-4-yl)cyclohex-3-en-1-one is sourced from PubChem (CID 54440191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).