methyl 4-cyclobutyl-2-diazo-3-oxobutanoate

C9H12N2O3 — CID 139842660

IUPACmethyl 4-cyclobutyl-2-diazo-3-oxobutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1CCC1
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8(11-10)7(12)5-6-3-2-4-6/h6H,2-5H2,1H3
InChIKeyMZDRFFAIGAUOJX-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.59
Rot. Bonds4

About methyl 4-cyclobutyl-2-diazo-3-oxobutanoate

methyl 4-cyclobutyl-2-diazo-3-oxobutanoate (PubChem CID 139842660) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is methyl 4-cyclobutyl-2-diazo-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-cyclobutyl-2-diazo-3-oxobutanoate
PubChem CID139842660
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namemethyl 4-cyclobutyl-2-diazo-3-oxobutanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)CC1CCC1
InChIInChI=1S/C9H12N2O3/c1-14-9(13)8(11-10)7(12)5-6-3-2-4-6/h6H,2-5H2,1H3
InChIKeyMZDRFFAIGAUOJX-UHFFFAOYSA-N
XLogP0.59
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclobutyl-2-diazo-3-oxobutanoate?
The IUPAC name of methyl 4-cyclobutyl-2-diazo-3-oxobutanoate (CID 139842660) is methyl 4-cyclobutyl-2-diazo-3-oxobutanoate.
What is the SMILES notation for methyl 4-cyclobutyl-2-diazo-3-oxobutanoate?
The canonical SMILES for methyl 4-cyclobutyl-2-diazo-3-oxobutanoate is COC(=O)C(=[N+]=[N-])C(=O)CC1CCC1.
What is the InChIKey of methyl 4-cyclobutyl-2-diazo-3-oxobutanoate?
The InChIKey is MZDRFFAIGAUOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-14-9(13)8(11-10)7(12)5-6-3-2-4-6/h6H,2-5H2,1H3.
What are the key properties of methyl 4-cyclobutyl-2-diazo-3-oxobutanoate?
methyl 4-cyclobutyl-2-diazo-3-oxobutanoate has a molecular weight of 196.21 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclobutyl-2-diazo-3-oxobutanoate is sourced from PubChem (CID 139842660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).