5-phenyldiazinan-3-one

C10H12N2O — CID 13486211

IUPAC5-phenyldiazinan-3-one
SMILESO=C1CC(c2ccccc2)CNN1
InChIInChI=1S/C10H12N2O/c13-10-6-9(7-11-12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKeyXLCCLBCTUFXHOG-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.79
Rot. Bonds1

About 5-phenyldiazinan-3-one

5-phenyldiazinan-3-one (PubChem CID 13486211) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 5-phenyldiazinan-3-one.

Molecular Properties

Compound Name5-phenyldiazinan-3-one
PubChem CID13486211
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name5-phenyldiazinan-3-one
SMILESO=C1CC(c2ccccc2)CNN1
InChIInChI=1S/C10H12N2O/c13-10-6-9(7-11-12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)
InChIKeyXLCCLBCTUFXHOG-UHFFFAOYSA-N
XLogP0.79
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-phenyldiazinan-3-one?
The IUPAC name of 5-phenyldiazinan-3-one (CID 13486211) is 5-phenyldiazinan-3-one.
What is the SMILES notation for 5-phenyldiazinan-3-one?
The canonical SMILES for 5-phenyldiazinan-3-one is O=C1CC(c2ccccc2)CNN1.
What is the InChIKey of 5-phenyldiazinan-3-one?
The InChIKey is XLCCLBCTUFXHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c13-10-6-9(7-11-12-10)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13).
What are the key properties of 5-phenyldiazinan-3-one?
5-phenyldiazinan-3-one has a molecular weight of 176.22 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyldiazinan-3-one is sourced from PubChem (CID 13486211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).