methyl 2-diazobutanoate

C5H8N2O2 — CID 57009937

IUPACmethyl 2-diazobutanoate
SMILESCCC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C5H8N2O2/c1-3-4(7-6)5(8)9-2/h3H2,1-2H3
InChIKeyHCUXWFHNFCWRBK-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.24
Rot. Bonds2

About methyl 2-diazobutanoate

methyl 2-diazobutanoate (PubChem CID 57009937) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is methyl 2-diazobutanoate.

Molecular Properties

Compound Namemethyl 2-diazobutanoate
PubChem CID57009937
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namemethyl 2-diazobutanoate
SMILESCCC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C5H8N2O2/c1-3-4(7-6)5(8)9-2/h3H2,1-2H3
InChIKeyHCUXWFHNFCWRBK-UHFFFAOYSA-N
XLogP0.24
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.24
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-diazobutanoate?
The IUPAC name of methyl 2-diazobutanoate (CID 57009937) is methyl 2-diazobutanoate.
What is the SMILES notation for methyl 2-diazobutanoate?
The canonical SMILES for methyl 2-diazobutanoate is CCC(=[N+]=[N-])C(=O)OC.
What is the InChIKey of methyl 2-diazobutanoate?
The InChIKey is HCUXWFHNFCWRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O2/c1-3-4(7-6)5(8)9-2/h3H2,1-2H3.
What are the key properties of methyl 2-diazobutanoate?
methyl 2-diazobutanoate has a molecular weight of 128.13 g/mol, XLogP of 0.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazobutanoate is sourced from PubChem (CID 57009937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).