2-diazo-5-phenylheptan-3-one

C13H16N2O — CID 85213308

IUPAC2-diazo-5-phenylheptan-3-one
SMILESCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H16N2O/c1-3-11(9-13(16)10(2)15-14)12-7-5-4-6-8-12/h4-8,11H,3,9H2,1-2H3
InChIKeyDGVPPJHHZPSFEZ-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.83
Rot. Bonds5

About 2-diazo-5-phenylheptan-3-one

2-diazo-5-phenylheptan-3-one (PubChem CID 85213308) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-diazo-5-phenylheptan-3-one.

Molecular Properties

Compound Name2-diazo-5-phenylheptan-3-one
PubChem CID85213308
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-diazo-5-phenylheptan-3-one
SMILESCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C13H16N2O/c1-3-11(9-13(16)10(2)15-14)12-7-5-4-6-8-12/h4-8,11H,3,9H2,1-2H3
InChIKeyDGVPPJHHZPSFEZ-UHFFFAOYSA-N
XLogP2.83
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.83
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-phenylheptan-3-one?
The IUPAC name of 2-diazo-5-phenylheptan-3-one (CID 85213308) is 2-diazo-5-phenylheptan-3-one.
What is the SMILES notation for 2-diazo-5-phenylheptan-3-one?
The canonical SMILES for 2-diazo-5-phenylheptan-3-one is CCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-diazo-5-phenylheptan-3-one?
The InChIKey is DGVPPJHHZPSFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-3-11(9-13(16)10(2)15-14)12-7-5-4-6-8-12/h4-8,11H,3,9H2,1-2H3.
What are the key properties of 2-diazo-5-phenylheptan-3-one?
2-diazo-5-phenylheptan-3-one has a molecular weight of 216.28 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-phenylheptan-3-one is sourced from PubChem (CID 85213308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).