cyclohexylmethyl 2-diazoacetate

C9H14N2O2 — CID 54198688

IUPACcyclohexylmethyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCC1CCCCC1
InChIInChI=1S/C9H14N2O2/c10-11-6-9(12)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2
InChIKeyPNRGIPSFNNLLLA-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.41
Rot. Bonds3

About cyclohexylmethyl 2-diazoacetate

cyclohexylmethyl 2-diazoacetate (PubChem CID 54198688) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is cyclohexylmethyl 2-diazoacetate.

Molecular Properties

Compound Namecyclohexylmethyl 2-diazoacetate
PubChem CID54198688
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namecyclohexylmethyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCC1CCCCC1
InChIInChI=1S/C9H14N2O2/c10-11-6-9(12)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2
InChIKeyPNRGIPSFNNLLLA-UHFFFAOYSA-N
XLogP1.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.41
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2-diazoacetate?
The IUPAC name of cyclohexylmethyl 2-diazoacetate (CID 54198688) is cyclohexylmethyl 2-diazoacetate.
What is the SMILES notation for cyclohexylmethyl 2-diazoacetate?
The canonical SMILES for cyclohexylmethyl 2-diazoacetate is [N-]=[N+]=CC(=O)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl 2-diazoacetate?
The InChIKey is PNRGIPSFNNLLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-11-6-9(12)13-7-8-4-2-1-3-5-8/h6,8H,1-5,7H2.
What are the key properties of cyclohexylmethyl 2-diazoacetate?
cyclohexylmethyl 2-diazoacetate has a molecular weight of 182.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2-diazoacetate is sourced from PubChem (CID 54198688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).