3-diazopropanoic acid

C3H4N2O2 — CID 22713225

IUPAC3-diazopropanoic acid
SMILES[N-]=[N+]=CCC(=O)O
InChIInChI=1S/C3H4N2O2/c4-5-2-1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyCSHAKUMRIXOQST-UHFFFAOYSA-N
MW100.08 g/mol
LogP-0.24
Rot. Bonds2

About 3-diazopropanoic acid

3-diazopropanoic acid (PubChem CID 22713225) has the molecular formula C3H4N2O2 and a molecular weight of 100.08 g/mol. Its IUPAC name is 3-diazopropanoic acid.

Molecular Properties

Compound Name3-diazopropanoic acid
PubChem CID22713225
Molecular FormulaC3H4N2O2
Molecular Weight100.08 g/mol
Exact Mass100.03
IUPAC Name3-diazopropanoic acid
SMILES[N-]=[N+]=CCC(=O)O
InChIInChI=1S/C3H4N2O2/c4-5-2-1-3(6)7/h2H,1H2,(H,6,7)
InChIKeyCSHAKUMRIXOQST-UHFFFAOYSA-N
XLogP-0.24
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.08
LogP ≤ 5-0.24
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 3-diazopropanoic acid?
The IUPAC name of 3-diazopropanoic acid (CID 22713225) is 3-diazopropanoic acid.
What is the SMILES notation for 3-diazopropanoic acid?
The canonical SMILES for 3-diazopropanoic acid is [N-]=[N+]=CCC(=O)O.
What is the InChIKey of 3-diazopropanoic acid?
The InChIKey is CSHAKUMRIXOQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2O2/c4-5-2-1-3(6)7/h2H,1H2,(H,6,7).
What are the key properties of 3-diazopropanoic acid?
3-diazopropanoic acid has a molecular weight of 100.08 g/mol, XLogP of -0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diazopropanoic acid is sourced from PubChem (CID 22713225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).