1-methylpyrrolidin-2-one;prop-2-enoic acid

C8H13NO3 — CID 68954033

IUPAC1-methylpyrrolidin-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.CN1CCCC1=O
InChIInChI=1S/C5H9NO.C3H4O2/c1-6-4-2-3-5(6)7;1-2-3(4)5/h2-4H2,1H3;2H,1H2,(H,4,5)
InChIKeyRNWKEEJUWBJOAE-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.50
Rot. Bonds1

About 1-methylpyrrolidin-2-one;prop-2-enoic acid

1-methylpyrrolidin-2-one;prop-2-enoic acid (PubChem CID 68954033) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-methylpyrrolidin-2-one;prop-2-enoic acid.

Molecular Properties

Compound Name1-methylpyrrolidin-2-one;prop-2-enoic acid
PubChem CID68954033
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-methylpyrrolidin-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.CN1CCCC1=O
InChIInChI=1S/C5H9NO.C3H4O2/c1-6-4-2-3-5(6)7;1-2-3(4)5/h2-4H2,1H3;2H,1H2,(H,4,5)
InChIKeyRNWKEEJUWBJOAE-UHFFFAOYSA-N
XLogP0.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acrylic acid vinylpyrrolidone
CID 197163
N-vinylpyrrolidone methacrylic acid
CID 22610349
Pyrrolidone-acrylic acid
CID 67584127
But-2-enoic acid;1-ethenylpyrrolidin-2-one
CID 69594399
(Z)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 69751421
(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 6509670
Prop-2-enoic acid;pyrrolidin-2-one
CID 275339
But-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 293812
4-Oxo-4-pyrrolidin-1-ylbut-2-enoic acid
CID 676531
4-Oxo-4-(1-pyrrolidinyl)-2-butenoic acid
CID 676532
(Z)-4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid
CID 1678762
(E)-3-(2-oxopyrrolidin-1-yl)prop-2-enoic acid
CID 19614031

Frequently Asked Questions

What is the IUPAC name of 1-methylpyrrolidin-2-one;prop-2-enoic acid?
The IUPAC name of 1-methylpyrrolidin-2-one;prop-2-enoic acid (CID 68954033) is 1-methylpyrrolidin-2-one;prop-2-enoic acid.
What is the SMILES notation for 1-methylpyrrolidin-2-one;prop-2-enoic acid?
The canonical SMILES for 1-methylpyrrolidin-2-one;prop-2-enoic acid is C=CC(=O)O.CN1CCCC1=O.
What is the InChIKey of 1-methylpyrrolidin-2-one;prop-2-enoic acid?
The InChIKey is RNWKEEJUWBJOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO.C3H4O2/c1-6-4-2-3-5(6)7;1-2-3(4)5/h2-4H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 1-methylpyrrolidin-2-one;prop-2-enoic acid?
1-methylpyrrolidin-2-one;prop-2-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpyrrolidin-2-one;prop-2-enoic acid is sourced from PubChem (CID 68954033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).