2-diazo-5-phenylnonan-3-one

C15H20N2O — CID 85231066

IUPAC2-diazo-5-phenylnonan-3-one
SMILESCCCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C15H20N2O/c1-3-4-8-14(11-15(18)12(2)17-16)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11H2,1-2H3
InChIKeyIHOVLLREOOBTKQ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.61
Rot. Bonds7

About 2-diazo-5-phenylnonan-3-one

2-diazo-5-phenylnonan-3-one (PubChem CID 85231066) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-diazo-5-phenylnonan-3-one.

Molecular Properties

Compound Name2-diazo-5-phenylnonan-3-one
PubChem CID85231066
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-diazo-5-phenylnonan-3-one
SMILESCCCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C15H20N2O/c1-3-4-8-14(11-15(18)12(2)17-16)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11H2,1-2H3
InChIKeyIHOVLLREOOBTKQ-UHFFFAOYSA-N
XLogP3.61
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.61
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-phenylnonan-3-one?
The IUPAC name of 2-diazo-5-phenylnonan-3-one (CID 85231066) is 2-diazo-5-phenylnonan-3-one.
What is the SMILES notation for 2-diazo-5-phenylnonan-3-one?
The canonical SMILES for 2-diazo-5-phenylnonan-3-one is CCCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-diazo-5-phenylnonan-3-one?
The InChIKey is IHOVLLREOOBTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-4-8-14(11-15(18)12(2)17-16)13-9-6-5-7-10-13/h5-7,9-10,14H,3-4,8,11H2,1-2H3.
What are the key properties of 2-diazo-5-phenylnonan-3-one?
2-diazo-5-phenylnonan-3-one has a molecular weight of 244.34 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-phenylnonan-3-one is sourced from PubChem (CID 85231066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).