ethyl 2-diazo-3-methylbutanoate

C7H12N2O2 — CID 72814713

IUPACethyl 2-diazo-3-methylbutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)C
InChIInChI=1S/C7H12N2O2/c1-4-11-7(10)6(9-8)5(2)3/h5H,4H2,1-3H3
InChIKeyRCOGNOWSYPMNKS-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.88
Rot. Bonds3

About ethyl 2-diazo-3-methylbutanoate

ethyl 2-diazo-3-methylbutanoate (PubChem CID 72814713) has the molecular formula C7H12N2O2 and a molecular weight of 156.18 g/mol. Its IUPAC name is ethyl 2-diazo-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-methylbutanoate
PubChem CID72814713
Molecular FormulaC7H12N2O2
Molecular Weight156.18 g/mol
Exact Mass156.09
IUPAC Nameethyl 2-diazo-3-methylbutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(C)C
InChIInChI=1S/C7H12N2O2/c1-4-11-7(10)6(9-8)5(2)3/h5H,4H2,1-3H3
InChIKeyRCOGNOWSYPMNKS-UHFFFAOYSA-N
XLogP0.88
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.88
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 ethyl 2-diazo-3-methylbutanoate?
The IUPAC name of ethyl 2-diazo-3-methylbutanoate (CID 72814713) is ethyl 2-diazo-3-methylbutanoate.
What is the SMILES notation for ethyl 2-diazo-3-methylbutanoate?
The canonical SMILES for ethyl 2-diazo-3-methylbutanoate is CCOC(=O)C(=[N+]=[N-])C(C)C.
What is the InChIKey of ethyl 2-diazo-3-methylbutanoate?
The InChIKey is RCOGNOWSYPMNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2/c1-4-11-7(10)6(9-8)5(2)3/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-diazo-3-methylbutanoate?
ethyl 2-diazo-3-methylbutanoate has a molecular weight of 156.18 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-methylbutanoate is sourced from PubChem (CID 72814713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).