2-diazo-5,5-diphenylhexan-3-one

C18H18N2O — CID 102222345

IUPAC2-diazo-5,5-diphenylhexan-3-one
SMILESCC(=[N+]=[N-])C(=O)CC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-14(20-19)17(21)13-18(2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3
InChIKeyKMTFFVXTXWAFPT-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.64
Rot. Bonds5

About 2-diazo-5,5-diphenylhexan-3-one

2-diazo-5,5-diphenylhexan-3-one (PubChem CID 102222345) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-diazo-5,5-diphenylhexan-3-one.

Molecular Properties

Compound Name2-diazo-5,5-diphenylhexan-3-one
PubChem CID102222345
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name2-diazo-5,5-diphenylhexan-3-one
SMILESCC(=[N+]=[N-])C(=O)CC(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18N2O/c1-14(20-19)17(21)13-18(2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3
InChIKeyKMTFFVXTXWAFPT-UHFFFAOYSA-N
XLogP3.64
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-5,5-diphenylhexan-3-one?
The IUPAC name of 2-diazo-5,5-diphenylhexan-3-one (CID 102222345) is 2-diazo-5,5-diphenylhexan-3-one.
What is the SMILES notation for 2-diazo-5,5-diphenylhexan-3-one?
The canonical SMILES for 2-diazo-5,5-diphenylhexan-3-one is CC(=[N+]=[N-])C(=O)CC(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-diazo-5,5-diphenylhexan-3-one?
The InChIKey is KMTFFVXTXWAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-14(20-19)17(21)13-18(2,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,13H2,1-2H3.
What are the key properties of 2-diazo-5,5-diphenylhexan-3-one?
2-diazo-5,5-diphenylhexan-3-one has a molecular weight of 278.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5,5-diphenylhexan-3-one is sourced from PubChem (CID 102222345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).