dimethyl 2-diazobutanedioate

C6H8N2O4 — CID 547998

IUPACdimethyl 2-diazobutanedioate
SMILESCOC(=O)CC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C6H8N2O4/c1-11-5(9)3-4(8-7)6(10)12-2/h3H2,1-2H3
InChIKeyPHASMEMUYYLXCW-UHFFFAOYSA-N
MW172.14 g/mol
LogP-0.61
Rot. Bonds3

About dimethyl 2-diazobutanedioate

dimethyl 2-diazobutanedioate (PubChem CID 547998) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is dimethyl 2-diazobutanedioate.

Molecular Properties

Compound Namedimethyl 2-diazobutanedioate
PubChem CID547998
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Namedimethyl 2-diazobutanedioate
SMILESCOC(=O)CC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C6H8N2O4/c1-11-5(9)3-4(8-7)6(10)12-2/h3H2,1-2H3
InChIKeyPHASMEMUYYLXCW-UHFFFAOYSA-N
XLogP-0.61
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
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 dimethyl 2-diazobutanedioate?
The IUPAC name of dimethyl 2-diazobutanedioate (CID 547998) is dimethyl 2-diazobutanedioate.
What is the SMILES notation for dimethyl 2-diazobutanedioate?
The canonical SMILES for dimethyl 2-diazobutanedioate is COC(=O)CC(=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl 2-diazobutanedioate?
The InChIKey is PHASMEMUYYLXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-11-5(9)3-4(8-7)6(10)12-2/h3H2,1-2H3.
What are the key properties of dimethyl 2-diazobutanedioate?
dimethyl 2-diazobutanedioate has a molecular weight of 172.14 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-diazobutanedioate is sourced from PubChem (CID 547998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).