3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one

C14H20N2O — CID 102362547

IUPAC3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one
SMILESC=CCCCCC(=[N+]=[N-])C1=CC(=O)C(C)(C)C1
InChIInChI=1S/C14H20N2O/c1-4-5-6-7-8-12(16-15)11-9-13(17)14(2,3)10-11/h4,9H,1,5-8,10H2,2-3H3
InChIKeyJKSQONPVBPAQFI-UHFFFAOYSA-N
MW232.33 g/mol
LogP3.33
Rot. Bonds6

About 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one

3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one (PubChem CID 102362547) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one
PubChem CID102362547
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one
SMILESC=CCCCCC(=[N+]=[N-])C1=CC(=O)C(C)(C)C1
InChIInChI=1S/C14H20N2O/c1-4-5-6-7-8-12(16-15)11-9-13(17)14(2,3)10-11/h4,9H,1,5-8,10H2,2-3H3
InChIKeyJKSQONPVBPAQFI-UHFFFAOYSA-N
XLogP3.33
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one?
The IUPAC name of 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one (CID 102362547) is 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one.
What is the SMILES notation for 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one?
The canonical SMILES for 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one is C=CCCCCC(=[N+]=[N-])C1=CC(=O)C(C)(C)C1.
What is the InChIKey of 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one?
The InChIKey is JKSQONPVBPAQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-5-6-7-8-12(16-15)11-9-13(17)14(2,3)10-11/h4,9H,1,5-8,10H2,2-3H3.
What are the key properties of 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one?
3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one has a molecular weight of 232.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-diazohept-6-enyl)-5,5-dimethylcyclopent-2-en-1-one is sourced from PubChem (CID 102362547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).