acetic acid;prop-2-enoic acid;pyrrolidin-2-one

C9H15NO5 — CID 70396499

IUPACacetic acid;prop-2-enoic acid;pyrrolidin-2-one
SMILESC=CC(=O)O.CC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C3H4O2.C2H4O2/c6-4-2-1-3-5-4;1-2-3(4)5;1-2(3)4/h1-3H2,(H,5,6);2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyWEEMSHHLVNMUAJ-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.24
Rot. Bonds1

About acetic acid;prop-2-enoic acid;pyrrolidin-2-one

acetic acid;prop-2-enoic acid;pyrrolidin-2-one (PubChem CID 70396499) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is acetic acid;prop-2-enoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Nameacetic acid;prop-2-enoic acid;pyrrolidin-2-one
PubChem CID70396499
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameacetic acid;prop-2-enoic acid;pyrrolidin-2-one
SMILESC=CC(=O)O.CC(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C3H4O2.C2H4O2/c6-4-2-1-3-5-4;1-2-3(4)5;1-2(3)4/h1-3H2,(H,5,6);2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyWEEMSHHLVNMUAJ-UHFFFAOYSA-N
XLogP0.24
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-enoic acid;pyrrolidin-2-one
CID 275339
(E)-but-2-enedioic acid;pyrrolidin-2-one
CID 19757929
2-Methylprop-2-enoic acid;pyrrolidin-2-one
CID 19782926
Bis(prop-2-enoic acid);pyrrolidin-2-one
CID 20263302
(Z)-but-2-enedioic acid;pyrrolidin-2-one
CID 67142425
(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one
CID 67582185
2-Methylbut-2-enoic acid;pyrrolidin-2-one
CID 67582186
But-2-enedioic acid;pyrrolidin-2-one
CID 67913684
Methyl prop-2-enoate;pyrrolidin-2-one
CID 68954032
1-Methylpyrrolidin-2-one;prop-2-enoic acid
CID 68954033
acetic acid;(Z)-but-2-enedioic acid;pyrrolidin-2-one
CID 70545245
Acetic acid;but-2-enedioic acid;pyrrolidin-2-one
CID 70545250

Frequently Asked Questions

What is the IUPAC name of acetic acid;prop-2-enoic acid;pyrrolidin-2-one?
The IUPAC name of acetic acid;prop-2-enoic acid;pyrrolidin-2-one (CID 70396499) is acetic acid;prop-2-enoic acid;pyrrolidin-2-one.
What is the SMILES notation for acetic acid;prop-2-enoic acid;pyrrolidin-2-one?
The canonical SMILES for acetic acid;prop-2-enoic acid;pyrrolidin-2-one is C=CC(=O)O.CC(=O)O.O=C1CCCN1.
What is the InChIKey of acetic acid;prop-2-enoic acid;pyrrolidin-2-one?
The InChIKey is WEEMSHHLVNMUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO.C3H4O2.C2H4O2/c6-4-2-1-3-5-4;1-2-3(4)5;1-2(3)4/h1-3H2,(H,5,6);2H,1H2,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;prop-2-enoic acid;pyrrolidin-2-one?
acetic acid;prop-2-enoic acid;pyrrolidin-2-one has a molecular weight of 217.22 g/mol, XLogP of 0.24, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;prop-2-enoic acid;pyrrolidin-2-one is sourced from PubChem (CID 70396499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).