3-(4-oxoazetidin-2-yl)prop-2-enoic acid

C6H7NO3 — CID 142643457

IUPAC3-(4-oxoazetidin-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CC(=O)N1
InChIInChI=1S/C6H7NO3/c8-5-3-4(7-5)1-2-6(9)10/h1-2,4H,3H2,(H,7,8)(H,9,10)
InChIKeyZZUJQEVDAQXJSU-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.48
Rot. Bonds2

About 3-(4-oxoazetidin-2-yl)prop-2-enoic acid

3-(4-oxoazetidin-2-yl)prop-2-enoic acid (PubChem CID 142643457) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 3-(4-oxoazetidin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-oxoazetidin-2-yl)prop-2-enoic acid
PubChem CID142643457
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name3-(4-oxoazetidin-2-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1CC(=O)N1
InChIInChI=1S/C6H7NO3/c8-5-3-4(7-5)1-2-6(9)10/h1-2,4H,3H2,(H,7,8)(H,9,10)
InChIKeyZZUJQEVDAQXJSU-UHFFFAOYSA-N
XLogP-0.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-oxoazetidin-2-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-oxoazetidin-2-yl)prop-2-enoic acid (CID 142643457) is 3-(4-oxoazetidin-2-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-oxoazetidin-2-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-oxoazetidin-2-yl)prop-2-enoic acid is O=C(O)C=CC1CC(=O)N1.
What is the InChIKey of 3-(4-oxoazetidin-2-yl)prop-2-enoic acid?
The InChIKey is ZZUJQEVDAQXJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c8-5-3-4(7-5)1-2-6(9)10/h1-2,4H,3H2,(H,7,8)(H,9,10).
What are the key properties of 3-(4-oxoazetidin-2-yl)prop-2-enoic acid?
3-(4-oxoazetidin-2-yl)prop-2-enoic acid has a molecular weight of 141.13 g/mol, XLogP of -0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxoazetidin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 142643457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).