2-(4-diazo-3-oxobutyl)cycloheptan-1-one

C11H16N2O2 — CID 101125762

IUPAC2-(4-diazo-3-oxobutyl)cycloheptan-1-one
SMILES[N-]=[N+]=CC(=O)CCC1CCCCCC1=O
InChIInChI=1S/C11H16N2O2/c12-13-8-10(14)7-6-9-4-2-1-3-5-11(9)15/h8-9H,1-7H2
InChIKeyAQGDGKHYMHDYLP-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.79
Rot. Bonds4

About 2-(4-diazo-3-oxobutyl)cycloheptan-1-one

2-(4-diazo-3-oxobutyl)cycloheptan-1-one (PubChem CID 101125762) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2-(4-diazo-3-oxobutyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(4-diazo-3-oxobutyl)cycloheptan-1-one
PubChem CID101125762
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name2-(4-diazo-3-oxobutyl)cycloheptan-1-one
SMILES[N-]=[N+]=CC(=O)CCC1CCCCCC1=O
InChIInChI=1S/C11H16N2O2/c12-13-8-10(14)7-6-9-4-2-1-3-5-11(9)15/h8-9H,1-7H2
InChIKeyAQGDGKHYMHDYLP-UHFFFAOYSA-N
XLogP1.79
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze 2-(4-diazo-3-oxobutyl)cycloheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-diazo-3-oxobutyl)cycloheptan-1-one?
The IUPAC name of 2-(4-diazo-3-oxobutyl)cycloheptan-1-one (CID 101125762) is 2-(4-diazo-3-oxobutyl)cycloheptan-1-one.
What is the SMILES notation for 2-(4-diazo-3-oxobutyl)cycloheptan-1-one?
The canonical SMILES for 2-(4-diazo-3-oxobutyl)cycloheptan-1-one is [N-]=[N+]=CC(=O)CCC1CCCCCC1=O.
What is the InChIKey of 2-(4-diazo-3-oxobutyl)cycloheptan-1-one?
The InChIKey is AQGDGKHYMHDYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c12-13-8-10(14)7-6-9-4-2-1-3-5-11(9)15/h8-9H,1-7H2.
What are the key properties of 2-(4-diazo-3-oxobutyl)cycloheptan-1-one?
2-(4-diazo-3-oxobutyl)cycloheptan-1-one has a molecular weight of 208.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-diazo-3-oxobutyl)cycloheptan-1-one is sourced from PubChem (CID 101125762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).