2-diazobutanoic acid

C4H6N2O2 — CID 54067636

IUPAC2-diazobutanoic acid
SMILESCCC(=[N+]=[N-])C(=O)O
InChIInChI=1S/C4H6N2O2/c1-2-3(6-5)4(7)8/h2H2,1H3,(H,7,8)
InChIKeyMEDLDGIJDXFCBM-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.15
Rot. Bonds2

About 2-diazobutanoic acid

2-diazobutanoic acid (PubChem CID 54067636) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 2-diazobutanoic acid.

Molecular Properties

Compound Name2-diazobutanoic acid
PubChem CID54067636
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name2-diazobutanoic acid
SMILESCCC(=[N+]=[N-])C(=O)O
InChIInChI=1S/C4H6N2O2/c1-2-3(6-5)4(7)8/h2H2,1H3,(H,7,8)
InChIKeyMEDLDGIJDXFCBM-UHFFFAOYSA-N
XLogP0.15
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-diazobutanoic acid?
The IUPAC name of 2-diazobutanoic acid (CID 54067636) is 2-diazobutanoic acid.
What is the SMILES notation for 2-diazobutanoic acid?
The canonical SMILES for 2-diazobutanoic acid is CCC(=[N+]=[N-])C(=O)O.
What is the InChIKey of 2-diazobutanoic acid?
The InChIKey is MEDLDGIJDXFCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c1-2-3(6-5)4(7)8/h2H2,1H3,(H,7,8).
What are the key properties of 2-diazobutanoic acid?
2-diazobutanoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazobutanoic acid is sourced from PubChem (CID 54067636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).