2-diazo-5-phenyloctan-3-one

C14H18N2O — CID 85288174

IUPAC2-diazo-5-phenyloctan-3-one
SMILESCCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C14H18N2O/c1-3-7-13(10-14(17)11(2)16-15)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10H2,1-2H3
InChIKeyRTDIAGCSYJHTAU-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.22
Rot. Bonds6

About 2-diazo-5-phenyloctan-3-one

2-diazo-5-phenyloctan-3-one (PubChem CID 85288174) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-diazo-5-phenyloctan-3-one.

Molecular Properties

Compound Name2-diazo-5-phenyloctan-3-one
PubChem CID85288174
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-diazo-5-phenyloctan-3-one
SMILESCCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1
InChIInChI=1S/C14H18N2O/c1-3-7-13(10-14(17)11(2)16-15)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10H2,1-2H3
InChIKeyRTDIAGCSYJHTAU-UHFFFAOYSA-N
XLogP3.22
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.22
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-phenyloctan-3-one?
The IUPAC name of 2-diazo-5-phenyloctan-3-one (CID 85288174) is 2-diazo-5-phenyloctan-3-one.
What is the SMILES notation for 2-diazo-5-phenyloctan-3-one?
The canonical SMILES for 2-diazo-5-phenyloctan-3-one is CCCC(CC(=O)C(C)=[N+]=[N-])c1ccccc1.
What is the InChIKey of 2-diazo-5-phenyloctan-3-one?
The InChIKey is RTDIAGCSYJHTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-7-13(10-14(17)11(2)16-15)12-8-5-4-6-9-12/h4-6,8-9,13H,3,7,10H2,1-2H3.
What are the key properties of 2-diazo-5-phenyloctan-3-one?
2-diazo-5-phenyloctan-3-one has a molecular weight of 230.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-phenyloctan-3-one is sourced from PubChem (CID 85288174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).