(3S)-3-(benzotriazol-2-yl)cycloheptan-1-one

C13H15N3O — CID 46217385

IUPAC(3S)-3-(benzotriazol-2-yl)cycloheptan-1-one
SMILESO=C1CCCC[C@H](n2nc3ccccc3n2)C1
InChIInChI=1S/C13H15N3O/c17-11-6-2-1-5-10(9-11)16-14-12-7-3-4-8-13(12)15-16/h3-4,7-8,10H,1-2,5-6,9H2/t10-/m0/s1
InChIKeyHPQMKLDANVKBSH-JTQLQIEISA-N
MW229.28 g/mol
LogP2.51
Rot. Bonds1

About (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one

(3S)-3-(benzotriazol-2-yl)cycloheptan-1-one (PubChem CID 46217385) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one.

Molecular Properties

Compound Name(3S)-3-(benzotriazol-2-yl)cycloheptan-1-one
PubChem CID46217385
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name(3S)-3-(benzotriazol-2-yl)cycloheptan-1-one
SMILESO=C1CCCC[C@H](n2nc3ccccc3n2)C1
InChIInChI=1S/C13H15N3O/c17-11-6-2-1-5-10(9-11)16-14-12-7-3-4-8-13(12)15-16/h3-4,7-8,10H,1-2,5-6,9H2/t10-/m0/s1
InChIKeyHPQMKLDANVKBSH-JTQLQIEISA-N
XLogP2.51
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one?
The IUPAC name of (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one (CID 46217385) is (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one.
What is the SMILES notation for (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one?
The canonical SMILES for (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one is O=C1CCCC[C@H](n2nc3ccccc3n2)C1.
What is the InChIKey of (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one?
The InChIKey is HPQMKLDANVKBSH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O/c17-11-6-2-1-5-10(9-11)16-14-12-7-3-4-8-13(12)15-16/h3-4,7-8,10H,1-2,5-6,9H2/t10-/m0/s1.
What are the key properties of (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one?
(3S)-3-(benzotriazol-2-yl)cycloheptan-1-one has a molecular weight of 229.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzotriazol-2-yl)cycloheptan-1-one is sourced from PubChem (CID 46217385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).