2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone

C13H16N2O — CID 10560683

IUPAC2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCN2)cc1
InChIInChI=1S/C13H16N2O/c1-10-3-5-11(6-4-10)12(16)9-13-14-7-2-8-15-13/h3-6,9,14-15H,2,7-8H2,1H3
InChIKeyCLRJDSNOHLWHGU-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.60
Rot. Bonds2

About 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone

2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone (PubChem CID 10560683) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone
PubChem CID10560683
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C=C2NCCCN2)cc1
InChIInChI=1S/C13H16N2O/c1-10-3-5-11(6-4-10)12(16)9-13-14-7-2-8-15-13/h3-6,9,14-15H,2,7-8H2,1H3
InChIKeyCLRJDSNOHLWHGU-UHFFFAOYSA-N
XLogP1.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone (CID 10560683) is 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C=C2NCCCN2)cc1.
What is the InChIKey of 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone?
The InChIKey is CLRJDSNOHLWHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-3-5-11(6-4-10)12(16)9-13-14-7-2-8-15-13/h3-6,9,14-15H,2,7-8H2,1H3.
What are the key properties of 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone?
2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone has a molecular weight of 216.28 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-diazinan-2-ylidene)-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 10560683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).