1-cyclohexylidene-3-diazopropan-2-one

C9H12N2O — CID 85271773

IUPAC1-cyclohexylidene-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)C=C1CCCCC1
InChIInChI=1S/C9H12N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h6-7H,1-5H2
InChIKeyOMAVJYJUUTZUQY-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.75
Rot. Bonds2

About 1-cyclohexylidene-3-diazopropan-2-one

1-cyclohexylidene-3-diazopropan-2-one (PubChem CID 85271773) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-cyclohexylidene-3-diazopropan-2-one.

Molecular Properties

Compound Name1-cyclohexylidene-3-diazopropan-2-one
PubChem CID85271773
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-cyclohexylidene-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)C=C1CCCCC1
InChIInChI=1S/C9H12N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h6-7H,1-5H2
InChIKeyOMAVJYJUUTZUQY-UHFFFAOYSA-N
XLogP1.75
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.75
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Farnesyl diazomethyl ketone
CID 92033933
1-Diazo-4-methylpent-3-en-2-one
CID 72732443
1-Diazo-4,8,12-trimethyltrideca-3,7,11-trien-2-one
CID 134146
(e)-1-Diazo-3-nonen-2-one
CID 101338105
(Z)-1-diazo-3-ethylnon-3-en-2-one
CID 101612533
(1Z,3E,7E)-1-diazo-4,8,12-trimethyltrideca-3,7,11-trien-2-one
CID 135570572

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylidene-3-diazopropan-2-one?
The IUPAC name of 1-cyclohexylidene-3-diazopropan-2-one (CID 85271773) is 1-cyclohexylidene-3-diazopropan-2-one.
What is the SMILES notation for 1-cyclohexylidene-3-diazopropan-2-one?
The canonical SMILES for 1-cyclohexylidene-3-diazopropan-2-one is [N-]=[N+]=CC(=O)C=C1CCCCC1.
What is the InChIKey of 1-cyclohexylidene-3-diazopropan-2-one?
The InChIKey is OMAVJYJUUTZUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c10-11-7-9(12)6-8-4-2-1-3-5-8/h6-7H,1-5H2.
What are the key properties of 1-cyclohexylidene-3-diazopropan-2-one?
1-cyclohexylidene-3-diazopropan-2-one has a molecular weight of 164.21 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylidene-3-diazopropan-2-one is sourced from PubChem (CID 85271773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).