methyl 3-amino-5-diazo-4-oxopentanoate

C6H9N3O3 — CID 54146503

IUPACmethyl 3-amino-5-diazo-4-oxopentanoate
SMILESCOC(=O)CC(N)C(=O)C=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-12-6(11)2-4(7)5(10)3-9-8/h3-4H,2,7H2,1H3
InChIKeyOETDGVRNLVAUBL-UHFFFAOYSA-N
MW171.16 g/mol
LogP-1.25
Rot. Bonds4

About methyl 3-amino-5-diazo-4-oxopentanoate

methyl 3-amino-5-diazo-4-oxopentanoate (PubChem CID 54146503) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is methyl 3-amino-5-diazo-4-oxopentanoate.

Molecular Properties

Compound Namemethyl 3-amino-5-diazo-4-oxopentanoate
PubChem CID54146503
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Namemethyl 3-amino-5-diazo-4-oxopentanoate
SMILESCOC(=O)CC(N)C(=O)C=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-12-6(11)2-4(7)5(10)3-9-8/h3-4H,2,7H2,1H3
InChIKeyOETDGVRNLVAUBL-UHFFFAOYSA-N
XLogP-1.25
TPSA105.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-diazo-4-oxopentanoate?
The IUPAC name of methyl 3-amino-5-diazo-4-oxopentanoate (CID 54146503) is methyl 3-amino-5-diazo-4-oxopentanoate.
What is the SMILES notation for methyl 3-amino-5-diazo-4-oxopentanoate?
The canonical SMILES for methyl 3-amino-5-diazo-4-oxopentanoate is COC(=O)CC(N)C(=O)C=[N+]=[N-].
What is the InChIKey of methyl 3-amino-5-diazo-4-oxopentanoate?
The InChIKey is OETDGVRNLVAUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-12-6(11)2-4(7)5(10)3-9-8/h3-4H,2,7H2,1H3.
What are the key properties of methyl 3-amino-5-diazo-4-oxopentanoate?
methyl 3-amino-5-diazo-4-oxopentanoate has a molecular weight of 171.16 g/mol, XLogP of -1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-diazo-4-oxopentanoate is sourced from PubChem (CID 54146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).