1-(benzotriazol-1-yl)undecan-2-one

C17H25N3O — CID 3783486

IUPAC1-(benzotriazol-1-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C17H25N3O/c1-2-3-4-5-6-7-8-11-15(21)14-20-17-13-10-9-12-16(17)18-19-20/h9-10,12-13H,2-8,11,14H2,1H3
InChIKeyNHDNKRRJGQKCGO-UHFFFAOYSA-N
MW287.41 g/mol
LogP4.14
Rot. Bonds10

About 1-(benzotriazol-1-yl)undecan-2-one

1-(benzotriazol-1-yl)undecan-2-one (PubChem CID 3783486) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)undecan-2-one.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)undecan-2-one
PubChem CID3783486
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name1-(benzotriazol-1-yl)undecan-2-one
SMILESCCCCCCCCCC(=O)Cn1nnc2ccccc21
InChIInChI=1S/C17H25N3O/c1-2-3-4-5-6-7-8-11-15(21)14-20-17-13-10-9-12-16(17)18-19-20/h9-10,12-13H,2-8,11,14H2,1H3
InChIKeyNHDNKRRJGQKCGO-UHFFFAOYSA-N
XLogP4.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)undecan-2-one?
The IUPAC name of 1-(benzotriazol-1-yl)undecan-2-one (CID 3783486) is 1-(benzotriazol-1-yl)undecan-2-one.
What is the SMILES notation for 1-(benzotriazol-1-yl)undecan-2-one?
The canonical SMILES for 1-(benzotriazol-1-yl)undecan-2-one is CCCCCCCCCC(=O)Cn1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)undecan-2-one?
The InChIKey is NHDNKRRJGQKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-2-3-4-5-6-7-8-11-15(21)14-20-17-13-10-9-12-16(17)18-19-20/h9-10,12-13H,2-8,11,14H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)undecan-2-one?
1-(benzotriazol-1-yl)undecan-2-one has a molecular weight of 287.41 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)undecan-2-one is sourced from PubChem (CID 3783486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).