2-diazo-3-hydroxy-1-phenylhexan-1-one

C12H14N2O2 — CID 137277377

IUPAC2-diazo-3-hydroxy-1-phenylhexan-1-one
SMILESCCCC(O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-6-10(15)11(14-13)12(16)9-7-4-3-5-8-9/h3-5,7-8,10,15H,2,6H2,1H3
InChIKeyRVXJATAWVGUIKC-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.70
Rot. Bonds5

About 2-diazo-3-hydroxy-1-phenylhexan-1-one

2-diazo-3-hydroxy-1-phenylhexan-1-one (PubChem CID 137277377) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 2-diazo-3-hydroxy-1-phenylhexan-1-one.

Molecular Properties

Compound Name2-diazo-3-hydroxy-1-phenylhexan-1-one
PubChem CID137277377
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name2-diazo-3-hydroxy-1-phenylhexan-1-one
SMILESCCCC(O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-6-10(15)11(14-13)12(16)9-7-4-3-5-8-9/h3-5,7-8,10,15H,2,6H2,1H3
InChIKeyRVXJATAWVGUIKC-UHFFFAOYSA-N
XLogP1.70
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-hydroxy-1-phenylhexan-1-one?
The IUPAC name of 2-diazo-3-hydroxy-1-phenylhexan-1-one (CID 137277377) is 2-diazo-3-hydroxy-1-phenylhexan-1-one.
What is the SMILES notation for 2-diazo-3-hydroxy-1-phenylhexan-1-one?
The canonical SMILES for 2-diazo-3-hydroxy-1-phenylhexan-1-one is CCCC(O)C(=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of 2-diazo-3-hydroxy-1-phenylhexan-1-one?
The InChIKey is RVXJATAWVGUIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-6-10(15)11(14-13)12(16)9-7-4-3-5-8-9/h3-5,7-8,10,15H,2,6H2,1H3.
What are the key properties of 2-diazo-3-hydroxy-1-phenylhexan-1-one?
2-diazo-3-hydroxy-1-phenylhexan-1-one has a molecular weight of 218.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3-hydroxy-1-phenylhexan-1-one is sourced from PubChem (CID 137277377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).