[1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate

C9H14N2O2 — CID 134984489

IUPAC[1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate
SMILESC/N=N/C1(OC(C)=O)C=CCCC1
InChIInChI=1S/C9H14N2O2/c1-8(12)13-9(11-10-2)6-4-3-5-7-9/h4,6H,3,5,7H2,1-2H3/b11-10+
InChIKeyOWRADNMSTXZFQT-ZHACJKMWSA-N
MW182.22 g/mol
LogP2.07
Rot. Bonds2

About [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate

[1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate (PubChem CID 134984489) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate
PubChem CID134984489
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name[1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate
SMILESC/N=N/C1(OC(C)=O)C=CCCC1
InChIInChI=1S/C9H14N2O2/c1-8(12)13-9(11-10-2)6-4-3-5-7-9/h4,6H,3,5,7H2,1-2H3/b11-10+
InChIKeyOWRADNMSTXZFQT-ZHACJKMWSA-N
XLogP2.07
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-Methyl-1-(methyldiazenyl)cyclopent-2-en-1-yl] acetate
CID 134984347
trans-1-Acetoxy-4-azido-2-cyclohexene
CID 86590309
(4-Azidocyclohex-2-en-1-yl) acetate
CID 91442346
[(1R,4R)-4-azidocyclohex-2-en-1-yl] acetate
CID 123765836

Frequently Asked Questions

What is the IUPAC name of [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate?
The IUPAC name of [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate (CID 134984489) is [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate is C/N=N/C1(OC(C)=O)C=CCCC1.
What is the InChIKey of [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate?
The InChIKey is OWRADNMSTXZFQT-ZHACJKMWSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(12)13-9(11-10-2)6-4-3-5-7-9/h4,6H,3,5,7H2,1-2H3/b11-10+.
What are the key properties of [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate?
[1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate has a molecular weight of 182.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methyldiazenyl)cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 134984489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).