2-diazo-5,5-dimethylcyclohex-3-en-1-one

C8H10N2O — CID 12924473

IUPAC2-diazo-5,5-dimethylcyclohex-3-en-1-one
SMILESCC1(C)C=CC(=[N+]=[N-])C(=O)C1
InChIInChI=1S/C8H10N2O/c1-8(2)4-3-6(10-9)7(11)5-8/h3-4H,5H2,1-2H3
InChIKeyHLKKEBSUUQFMJS-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.21
Rot. Bonds

About 2-diazo-5,5-dimethylcyclohex-3-en-1-one

2-diazo-5,5-dimethylcyclohex-3-en-1-one (PubChem CID 12924473) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-diazo-5,5-dimethylcyclohex-3-en-1-one.

Molecular Properties

Compound Name2-diazo-5,5-dimethylcyclohex-3-en-1-one
PubChem CID12924473
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name2-diazo-5,5-dimethylcyclohex-3-en-1-one
SMILESCC1(C)C=CC(=[N+]=[N-])C(=O)C1
InChIInChI=1S/C8H10N2O/c1-8(2)4-3-6(10-9)7(11)5-8/h3-4H,5H2,1-2H3
InChIKeyHLKKEBSUUQFMJS-UHFFFAOYSA-N
XLogP1.21
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.21
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-5,5-dimethylcyclohex-3-en-1-one?
The IUPAC name of 2-diazo-5,5-dimethylcyclohex-3-en-1-one (CID 12924473) is 2-diazo-5,5-dimethylcyclohex-3-en-1-one.
What is the SMILES notation for 2-diazo-5,5-dimethylcyclohex-3-en-1-one?
The canonical SMILES for 2-diazo-5,5-dimethylcyclohex-3-en-1-one is CC1(C)C=CC(=[N+]=[N-])C(=O)C1.
What is the InChIKey of 2-diazo-5,5-dimethylcyclohex-3-en-1-one?
The InChIKey is HLKKEBSUUQFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c1-8(2)4-3-6(10-9)7(11)5-8/h3-4H,5H2,1-2H3.
What are the key properties of 2-diazo-5,5-dimethylcyclohex-3-en-1-one?
2-diazo-5,5-dimethylcyclohex-3-en-1-one has a molecular weight of 150.18 g/mol, XLogP of 1.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5,5-dimethylcyclohex-3-en-1-one is sourced from PubChem (CID 12924473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).