2-diazo-5-phenyloct-7-en-3-one

C14H16N2O — CID 71348690

IUPAC2-diazo-5-phenyloct-7-en-3-one
SMILESC=CCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C14H16N2O/c1-3-7-13(10-14(17)11(2)16-15)12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10H2,2H3
InChIKeyWVQUJMXDNSJIPC-UHFFFAOYSA-N
MW228.30 g/mol
LogP3.00
Rot. Bonds6

About 2-diazo-5-phenyloct-7-en-3-one

2-diazo-5-phenyloct-7-en-3-one (PubChem CID 71348690) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-diazo-5-phenyloct-7-en-3-one.

Molecular Properties

Compound Name2-diazo-5-phenyloct-7-en-3-one
PubChem CID71348690
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2-diazo-5-phenyloct-7-en-3-one
SMILESC=CCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C14H16N2O/c1-3-7-13(10-14(17)11(2)16-15)12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10H2,2H3
InChIKeyWVQUJMXDNSJIPC-UHFFFAOYSA-N
XLogP3.00
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 53.00
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-5-phenyloct-7-en-3-one?
The IUPAC name of 2-diazo-5-phenyloct-7-en-3-one (CID 71348690) is 2-diazo-5-phenyloct-7-en-3-one.
What is the SMILES notation for 2-diazo-5-phenyloct-7-en-3-one?
The canonical SMILES for 2-diazo-5-phenyloct-7-en-3-one is C=CCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-diazo-5-phenyloct-7-en-3-one?
The InChIKey is WVQUJMXDNSJIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O/c1-3-7-13(10-14(17)11(2)16-15)12-8-5-4-6-9-12/h3-6,8-9,13H,1,7,10H2,2H3.
What are the key properties of 2-diazo-5-phenyloct-7-en-3-one?
2-diazo-5-phenyloct-7-en-3-one has a molecular weight of 228.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-phenyloct-7-en-3-one is sourced from PubChem (CID 71348690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).