1-cyclohexyl-3-diazopropan-2-one

C9H14N2O — CID 54486441

IUPAC1-cyclohexyl-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)CC1CCCCC1
InChIInChI=1S/C9H14N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h7-8H,1-6H2
InChIKeyXSQMRVVOOYLFIW-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.83
Rot. Bonds3

About 1-cyclohexyl-3-diazopropan-2-one

1-cyclohexyl-3-diazopropan-2-one (PubChem CID 54486441) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-cyclohexyl-3-diazopropan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-diazopropan-2-one
PubChem CID54486441
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-cyclohexyl-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)CC1CCCCC1
InChIInChI=1S/C9H14N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h7-8H,1-6H2
InChIKeyXSQMRVVOOYLFIW-UHFFFAOYSA-N
XLogP1.83
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 1-cyclohexyl-3-diazopropan-2-one?
The IUPAC name of 1-cyclohexyl-3-diazopropan-2-one (CID 54486441) is 1-cyclohexyl-3-diazopropan-2-one.
What is the SMILES notation for 1-cyclohexyl-3-diazopropan-2-one?
The canonical SMILES for 1-cyclohexyl-3-diazopropan-2-one is [N-]=[N+]=CC(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-diazopropan-2-one?
The InChIKey is XSQMRVVOOYLFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h7-8H,1-6H2.
What are the key properties of 1-cyclohexyl-3-diazopropan-2-one?
1-cyclohexyl-3-diazopropan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-diazopropan-2-one is sourced from PubChem (CID 54486441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).