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

C8H12N2O — CID 71351579

IUPAC1-diazo-6-methylhept-5-en-2-one
SMILESCC(C)=CCCC(=O)C=[N+]=[N-]
InChIInChI=1S/C8H12N2O/c1-7(2)4-3-5-8(11)6-10-9/h4,6H,3,5H2,1-2H3
InChIKeyQMTTWKFSGLUQDU-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.60
Rot. Bonds4

About 1-diazo-6-methylhept-5-en-2-one

1-diazo-6-methylhept-5-en-2-one (PubChem CID 71351579) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 1-diazo-6-methylhept-5-en-2-one.

Molecular Properties

Compound Name1-diazo-6-methylhept-5-en-2-one
PubChem CID71351579
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name1-diazo-6-methylhept-5-en-2-one
SMILESCC(C)=CCCC(=O)C=[N+]=[N-]
InChIInChI=1S/C8H12N2O/c1-7(2)4-3-5-8(11)6-10-9/h4,6H,3,5H2,1-2H3
InChIKeyQMTTWKFSGLUQDU-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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': 'isolated_alkene', '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-diazo-6-methylhept-5-en-2-one?
The IUPAC name of 1-diazo-6-methylhept-5-en-2-one (CID 71351579) is 1-diazo-6-methylhept-5-en-2-one.
What is the SMILES notation for 1-diazo-6-methylhept-5-en-2-one?
The canonical SMILES for 1-diazo-6-methylhept-5-en-2-one is CC(C)=CCCC(=O)C=[N+]=[N-].
What is the InChIKey of 1-diazo-6-methylhept-5-en-2-one?
The InChIKey is QMTTWKFSGLUQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(2)4-3-5-8(11)6-10-9/h4,6H,3,5H2,1-2H3.
What are the key properties of 1-diazo-6-methylhept-5-en-2-one?
1-diazo-6-methylhept-5-en-2-one has a molecular weight of 152.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-6-methylhept-5-en-2-one is sourced from PubChem (CID 71351579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).