methyl 2-diazo-3-methylbutanoate

C6H10N2O2 — CID 71373020

IUPACmethyl 2-diazo-3-methylbutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(C)C
InChIInChI=1S/C6H10N2O2/c1-4(2)5(8-7)6(9)10-3/h4H,1-3H3
InChIKeyABZCSSUASUAEAY-UHFFFAOYSA-N
MW142.16 g/mol
LogP0.49
Rot. Bonds2

About methyl 2-diazo-3-methylbutanoate

methyl 2-diazo-3-methylbutanoate (PubChem CID 71373020) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is methyl 2-diazo-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-diazo-3-methylbutanoate
PubChem CID71373020
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Namemethyl 2-diazo-3-methylbutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(C)C
InChIInChI=1S/C6H10N2O2/c1-4(2)5(8-7)6(9)10-3/h4H,1-3H3
InChIKeyABZCSSUASUAEAY-UHFFFAOYSA-N
XLogP0.49
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 50.49
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 methyl 2-diazo-3-methylbutanoate?
The IUPAC name of methyl 2-diazo-3-methylbutanoate (CID 71373020) is methyl 2-diazo-3-methylbutanoate.
What is the SMILES notation for methyl 2-diazo-3-methylbutanoate?
The canonical SMILES for methyl 2-diazo-3-methylbutanoate is COC(=O)C(=[N+]=[N-])C(C)C.
What is the InChIKey of methyl 2-diazo-3-methylbutanoate?
The InChIKey is ABZCSSUASUAEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-4(2)5(8-7)6(9)10-3/h4H,1-3H3.
What are the key properties of methyl 2-diazo-3-methylbutanoate?
methyl 2-diazo-3-methylbutanoate has a molecular weight of 142.16 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-3-methylbutanoate is sourced from PubChem (CID 71373020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).