2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one

C16H13N3O — CID 3771759

IUPAC2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1n1nnc2ccccc21
InChIInChI=1S/C16H13N3O/c20-16-12-6-2-1-5-11(12)9-10-15(16)19-14-8-4-3-7-13(14)17-18-19/h1-8,15H,9-10H2
InChIKeyJWHMYEPNVJNULV-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.80
Rot. Bonds1

About 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one

2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 3771759) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
PubChem CID3771759
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
SMILESO=C1c2ccccc2CCC1n1nnc2ccccc21
InChIInChI=1S/C16H13N3O/c20-16-12-6-2-1-5-11(12)9-10-15(16)19-14-8-4-3-7-13(14)17-18-19/h1-8,15H,9-10H2
InChIKeyJWHMYEPNVJNULV-UHFFFAOYSA-N
XLogP2.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-methoxy-2,3-dihydro-1H-inden-1-yl)benzotriazole
CID 132514560
(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
CID 102207544
3-(benzotriazol-1-yl)-2,3,4,5-tetrahydro-1H-1-benzazepine
CID 103314241
1-(5-methyl-6-phenyl-2,3-dihydro-1H-pyrrolizin-1-yl)benzotriazole
CID 10615178
2-(4-hexyltriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 135086551
(6S)-2-(benzotriazol-1-yl)-6-[(4-methylanilino)methyl]cyclohexan-1-one
CID 154708578
2-[4-(benzotriazol-1-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 1469612
2-(4-methyl-3-phenylpyrazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 166437666
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
1-(8-azabicyclo[3.2.1]octan-3-yl)benzotriazole
CID 147017179
2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
3-acetyl-5-hydroxy-1-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)pyridazin-4-one
CID 122448914

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one (CID 3771759) is 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one is O=C1c2ccccc2CCC1n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JWHMYEPNVJNULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c20-16-12-6-2-1-5-11(12)9-10-15(16)19-14-8-4-3-7-13(14)17-18-19/h1-8,15H,9-10H2.
What are the key properties of 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one?
2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 263.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 3771759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).