but-3-enoic acid;pyrrolidin-2-one

C8H13NO3 — CID 69479250

IUPACbut-3-enoic acid;pyrrolidin-2-one
SMILESC=CCC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H6O2/c6-4-2-1-3-5-4;1-2-3-4(5)6/h1-3H2,(H,5,6);2H,1,3H2,(H,5,6)
InChIKeyFXUUSJDAVACJRT-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.54
Rot. Bonds2

About but-3-enoic acid;pyrrolidin-2-one

but-3-enoic acid;pyrrolidin-2-one (PubChem CID 69479250) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is but-3-enoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Namebut-3-enoic acid;pyrrolidin-2-one
PubChem CID69479250
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namebut-3-enoic acid;pyrrolidin-2-one
SMILESC=CCC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H6O2/c6-4-2-1-3-5-4;1-2-3-4(5)6/h1-3H2,(H,5,6);2H,1,3H2,(H,5,6)
InChIKeyFXUUSJDAVACJRT-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-3-enoic acid;pyrrolidin-2-one?
The IUPAC name of but-3-enoic acid;pyrrolidin-2-one (CID 69479250) is but-3-enoic acid;pyrrolidin-2-one.
What is the SMILES notation for but-3-enoic acid;pyrrolidin-2-one?
The canonical SMILES for but-3-enoic acid;pyrrolidin-2-one is C=CCC(=O)O.O=C1CCCN1.
What is the InChIKey of but-3-enoic acid;pyrrolidin-2-one?
The InChIKey is FXUUSJDAVACJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C4H6O2/c6-4-2-1-3-5-4;1-2-3-4(5)6/h1-3H2,(H,5,6);2H,1,3H2,(H,5,6).
What are the key properties of but-3-enoic acid;pyrrolidin-2-one?
but-3-enoic acid;pyrrolidin-2-one has a molecular weight of 171.20 g/mol, XLogP of 0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoic acid;pyrrolidin-2-one is sourced from PubChem (CID 69479250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).