5-benzyltriazecane-6,8-dione

C14H19N3O2 — CID 175905242

IUPAC5-benzyltriazecane-6,8-dione
SMILESO=C1CCNNNCC(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C14H19N3O2/c18-13-6-7-15-17-16-10-12(14(19)9-13)8-11-4-2-1-3-5-11/h1-5,12,15-17H,6-10H2
InChIKeySZRYKXNMCQSABG-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.38
Rot. Bonds2

About 5-benzyltriazecane-6,8-dione

5-benzyltriazecane-6,8-dione (PubChem CID 175905242) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 5-benzyltriazecane-6,8-dione.

Molecular Properties

Compound Name5-benzyltriazecane-6,8-dione
PubChem CID175905242
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name5-benzyltriazecane-6,8-dione
SMILESO=C1CCNNNCC(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C14H19N3O2/c18-13-6-7-15-17-16-10-12(14(19)9-13)8-11-4-2-1-3-5-11/h1-5,12,15-17H,6-10H2
InChIKeySZRYKXNMCQSABG-UHFFFAOYSA-N
XLogP0.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyltriazecane-6,8-dione?
The IUPAC name of 5-benzyltriazecane-6,8-dione (CID 175905242) is 5-benzyltriazecane-6,8-dione.
What is the SMILES notation for 5-benzyltriazecane-6,8-dione?
The canonical SMILES for 5-benzyltriazecane-6,8-dione is O=C1CCNNNCC(Cc2ccccc2)C(=O)C1.
What is the InChIKey of 5-benzyltriazecane-6,8-dione?
The InChIKey is SZRYKXNMCQSABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-13-6-7-15-17-16-10-12(14(19)9-13)8-11-4-2-1-3-5-11/h1-5,12,15-17H,6-10H2.
What are the key properties of 5-benzyltriazecane-6,8-dione?
5-benzyltriazecane-6,8-dione has a molecular weight of 261.32 g/mol, XLogP of 0.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyltriazecane-6,8-dione is sourced from PubChem (CID 175905242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).