3,5-diimino-6-phenylhexan-2-one

C12H14N2O — CID 123236815

IUPAC3,5-diimino-6-phenylhexan-2-one
SMILES[H]/N=C(\C/C(=N/[H])C(C)=O)Cc1ccccc1
InChIInChI=1S/C12H14N2O/c1-9(15)12(14)8-11(13)7-10-5-3-2-4-6-10/h2-6,13-14H,7-8H2,1H3/b13-11-,14-12-
InChIKeyZACJOCQCPBXZCX-XSYHWHKQSA-N
MW202.26 g/mol
LogP2.25
Rot. Bonds5

About 3,5-diimino-6-phenylhexan-2-one

3,5-diimino-6-phenylhexan-2-one (PubChem CID 123236815) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3,5-diimino-6-phenylhexan-2-one.

Molecular Properties

Compound Name3,5-diimino-6-phenylhexan-2-one
PubChem CID123236815
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3,5-diimino-6-phenylhexan-2-one
SMILES[H]/N=C(\C/C(=N/[H])C(C)=O)Cc1ccccc1
InChIInChI=1S/C12H14N2O/c1-9(15)12(14)8-11(13)7-10-5-3-2-4-6-10/h2-6,13-14H,7-8H2,1H3/b13-11-,14-12-
InChIKeyZACJOCQCPBXZCX-XSYHWHKQSA-N
XLogP2.25
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diimino-6-phenylhexan-2-one?
The IUPAC name of 3,5-diimino-6-phenylhexan-2-one (CID 123236815) is 3,5-diimino-6-phenylhexan-2-one.
What is the SMILES notation for 3,5-diimino-6-phenylhexan-2-one?
The canonical SMILES for 3,5-diimino-6-phenylhexan-2-one is [H]/N=C(\C/C(=N/[H])C(C)=O)Cc1ccccc1.
What is the InChIKey of 3,5-diimino-6-phenylhexan-2-one?
The InChIKey is ZACJOCQCPBXZCX-XSYHWHKQSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9(15)12(14)8-11(13)7-10-5-3-2-4-6-10/h2-6,13-14H,7-8H2,1H3/b13-11-,14-12-.
What are the key properties of 3,5-diimino-6-phenylhexan-2-one?
3,5-diimino-6-phenylhexan-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diimino-6-phenylhexan-2-one is sourced from PubChem (CID 123236815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).