2-diazo-5-methylhept-6-en-3-one

C8H12N2O — CID 72564197

IUPAC2-diazo-5-methylhept-6-en-3-one
SMILESC=CC(C)CC(=O)C(C)=[N+]=[N-]
InChIInChI=1S/C8H12N2O/c1-4-6(2)5-8(11)7(3)10-9/h4,6H,1,5H2,2-3H3
InChIKeyZJEPXAIIDVQYMW-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.46
Rot. Bonds4

About 2-diazo-5-methylhept-6-en-3-one

2-diazo-5-methylhept-6-en-3-one (PubChem CID 72564197) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-diazo-5-methylhept-6-en-3-one.

Molecular Properties

Compound Name2-diazo-5-methylhept-6-en-3-one
PubChem CID72564197
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-diazo-5-methylhept-6-en-3-one
SMILESC=CC(C)CC(=O)C(C)=[N+]=[N-]
InChIInChI=1S/C8H12N2O/c1-4-6(2)5-8(11)7(3)10-9/h4,6H,1,5H2,2-3H3
InChIKeyZJEPXAIIDVQYMW-UHFFFAOYSA-N
XLogP1.46
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-5-methylhept-6-en-3-one?
The IUPAC name of 2-diazo-5-methylhept-6-en-3-one (CID 72564197) is 2-diazo-5-methylhept-6-en-3-one.
What is the SMILES notation for 2-diazo-5-methylhept-6-en-3-one?
The canonical SMILES for 2-diazo-5-methylhept-6-en-3-one is C=CC(C)CC(=O)C(C)=[N+]=[N-].
What is the InChIKey of 2-diazo-5-methylhept-6-en-3-one?
The InChIKey is ZJEPXAIIDVQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-4-6(2)5-8(11)7(3)10-9/h4,6H,1,5H2,2-3H3.
What are the key properties of 2-diazo-5-methylhept-6-en-3-one?
2-diazo-5-methylhept-6-en-3-one has a molecular weight of 152.20 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-methylhept-6-en-3-one is sourced from PubChem (CID 72564197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).