[2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate

C12H16N4O4 — CID 122212636

IUPAC[2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCC1CCCCC1COC(=O)C=[N+]=[N-]
InChIInChI=1S/C12H16N4O4/c13-15-5-11(17)19-7-9-3-1-2-4-10(9)8-20-12(18)6-16-14/h5-6,9-10H,1-4,7-8H2
InChIKeyCVDCXLIWCNARJK-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.48
Rot. Bonds6

About [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate

[2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate (PubChem CID 122212636) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate.

Molecular Properties

Compound Name[2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate
PubChem CID122212636
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name[2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCC1CCCCC1COC(=O)C=[N+]=[N-]
InChIInChI=1S/C12H16N4O4/c13-15-5-11(17)19-7-9-3-1-2-4-10(9)8-20-12(18)6-16-14/h5-6,9-10H,1-4,7-8H2
InChIKeyCVDCXLIWCNARJK-UHFFFAOYSA-N
XLogP0.48
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.48
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Cyclohexylmethyl 2-diazoacetate
CID 54198688
2-[2-[[2-[2-[2-(2-Diazoacetyl)oxyethoxy]ethoxymethyl]cyclohexyl]methoxy]ethoxy]ethyl 2-diazoacetate
CID 122212646

Frequently Asked Questions

What is the IUPAC name of [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate?
The IUPAC name of [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate (CID 122212636) is [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate.
What is the SMILES notation for [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate?
The canonical SMILES for [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate is [N-]=[N+]=CC(=O)OCC1CCCCC1COC(=O)C=[N+]=[N-].
What is the InChIKey of [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate?
The InChIKey is CVDCXLIWCNARJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c13-15-5-11(17)19-7-9-3-1-2-4-10(9)8-20-12(18)6-16-14/h5-6,9-10H,1-4,7-8H2.
What are the key properties of [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate?
[2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate has a molecular weight of 280.28 g/mol, XLogP of 0.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-diazoacetyl)oxymethyl]cyclohexyl]methyl 2-diazoacetate is sourced from PubChem (CID 122212636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).