3-(1H-diazirin-3-yl)propanoic acid

C4H6N2O2 — CID 170560000

IUPAC3-(1H-diazirin-3-yl)propanoic acid
SMILESO=C(O)CCC1=NN1
InChIInChI=1S/C4H6N2O2/c7-4(8)2-1-3-5-6-3/h1-2H2,(H,5,6)(H,7,8)
InChIKeyWPCATXDPLCXYDU-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.23
Rot. Bonds3

About 3-(1H-diazirin-3-yl)propanoic acid

3-(1H-diazirin-3-yl)propanoic acid (PubChem CID 170560000) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 3-(1H-diazirin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1H-diazirin-3-yl)propanoic acid
PubChem CID170560000
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name3-(1H-diazirin-3-yl)propanoic acid
SMILESO=C(O)CCC1=NN1
InChIInChI=1S/C4H6N2O2/c7-4(8)2-1-3-5-6-3/h1-2H2,(H,5,6)(H,7,8)
InChIKeyWPCATXDPLCXYDU-UHFFFAOYSA-N
XLogP-0.23
TPSA71.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-diazirin-3-yl)propanoic acid?
The IUPAC name of 3-(1H-diazirin-3-yl)propanoic acid (CID 170560000) is 3-(1H-diazirin-3-yl)propanoic acid.
What is the SMILES notation for 3-(1H-diazirin-3-yl)propanoic acid?
The canonical SMILES for 3-(1H-diazirin-3-yl)propanoic acid is O=C(O)CCC1=NN1.
What is the InChIKey of 3-(1H-diazirin-3-yl)propanoic acid?
The InChIKey is WPCATXDPLCXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c7-4(8)2-1-3-5-6-3/h1-2H2,(H,5,6)(H,7,8).
What are the key properties of 3-(1H-diazirin-3-yl)propanoic acid?
3-(1H-diazirin-3-yl)propanoic acid has a molecular weight of 114.10 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-diazirin-3-yl)propanoic acid is sourced from PubChem (CID 170560000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).