2-diazo-3,3-dimethylbutanoate

C6H9N2O2- — CID 18429046

IUPAC2-diazo-3,3-dimethylbutanoate
SMILESCC(C)(C)C(=[N+]=[N-])C(=O)[O-]
InChIInChI=1S/C6H10N2O2/c1-6(2,3)4(8-7)5(9)10/h1-3H3,(H,9,10)/p-1
InChIKeyYNSGXOKZAMNSCR-UHFFFAOYSA-M
MW141.15 g/mol
LogP-0.55
Rot. Bonds1

About 2-diazo-3,3-dimethylbutanoate

2-diazo-3,3-dimethylbutanoate (PubChem CID 18429046) has the molecular formula C6H9N2O2- and a molecular weight of 141.15 g/mol. Its IUPAC name is 2-diazo-3,3-dimethylbutanoate.

Molecular Properties

Compound Name2-diazo-3,3-dimethylbutanoate
PubChem CID18429046
Molecular FormulaC6H9N2O2-
Molecular Weight141.15 g/mol
Exact Mass141.07
IUPAC Name2-diazo-3,3-dimethylbutanoate
SMILESCC(C)(C)C(=[N+]=[N-])C(=O)[O-]
InChIInChI=1S/C6H10N2O2/c1-6(2,3)4(8-7)5(9)10/h1-3H3,(H,9,10)/p-1
InChIKeyYNSGXOKZAMNSCR-UHFFFAOYSA-M
XLogP-0.55
TPSA76.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.15
LogP ≤ 5-0.55
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 2-diazo-3,3-dimethylbutanoate?
The IUPAC name of 2-diazo-3,3-dimethylbutanoate (CID 18429046) is 2-diazo-3,3-dimethylbutanoate.
What is the SMILES notation for 2-diazo-3,3-dimethylbutanoate?
The canonical SMILES for 2-diazo-3,3-dimethylbutanoate is CC(C)(C)C(=[N+]=[N-])C(=O)[O-].
What is the InChIKey of 2-diazo-3,3-dimethylbutanoate?
The InChIKey is YNSGXOKZAMNSCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10N2O2/c1-6(2,3)4(8-7)5(9)10/h1-3H3,(H,9,10)/p-1.
What are the key properties of 2-diazo-3,3-dimethylbutanoate?
2-diazo-3,3-dimethylbutanoate has a molecular weight of 141.15 g/mol, XLogP of -0.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-3,3-dimethylbutanoate is sourced from PubChem (CID 18429046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).