5-diazocyclohexa-1,3-diene;pentan-3-one

C11H16N2O — CID 158407045

IUPAC5-diazocyclohexa-1,3-diene;pentan-3-one
SMILESCCC(=O)CC.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H6N2.C5H10O/c7-8-6-4-2-1-3-5-6;1-3-5(6)4-2/h1-4H,5H2;3-4H2,1-2H3
InChIKeyGYVFPNORVGZOPH-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.55
Rot. Bonds2

About 5-diazocyclohexa-1,3-diene;pentan-3-one

5-diazocyclohexa-1,3-diene;pentan-3-one (PubChem CID 158407045) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 5-diazocyclohexa-1,3-diene;pentan-3-one.

Molecular Properties

Compound Name5-diazocyclohexa-1,3-diene;pentan-3-one
PubChem CID158407045
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name5-diazocyclohexa-1,3-diene;pentan-3-one
SMILESCCC(=O)CC.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H6N2.C5H10O/c7-8-6-4-2-1-3-5-6;1-3-5(6)4-2/h1-4H,5H2;3-4H2,1-2H3
InChIKeyGYVFPNORVGZOPH-UHFFFAOYSA-N
XLogP2.55
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.55
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 5-diazocyclohexa-1,3-diene;pentan-3-one?
The IUPAC name of 5-diazocyclohexa-1,3-diene;pentan-3-one (CID 158407045) is 5-diazocyclohexa-1,3-diene;pentan-3-one.
What is the SMILES notation for 5-diazocyclohexa-1,3-diene;pentan-3-one?
The canonical SMILES for 5-diazocyclohexa-1,3-diene;pentan-3-one is CCC(=O)CC.[N-]=[N+]=C1C=CC=CC1.
What is the InChIKey of 5-diazocyclohexa-1,3-diene;pentan-3-one?
The InChIKey is GYVFPNORVGZOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2.C5H10O/c7-8-6-4-2-1-3-5-6;1-3-5(6)4-2/h1-4H,5H2;3-4H2,1-2H3.
What are the key properties of 5-diazocyclohexa-1,3-diene;pentan-3-one?
5-diazocyclohexa-1,3-diene;pentan-3-one has a molecular weight of 192.26 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazocyclohexa-1,3-diene;pentan-3-one is sourced from PubChem (CID 158407045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).