(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one

C10H13NO5 — CID 6509670

IUPAC(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H9NO.C4H4O4/c1-2-7-5-3-4-6(7)8;5-3(6)1-2-4(7)8/h2H,1,3-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLKWQZVLRCNRMAR-WLHGVMLRSA-N
MW227.22 g/mol
LogP0.46
Rot. Bonds3

About (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one

(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one (PubChem CID 6509670) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
PubChem CID6509670
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
SMILESC=CN1CCCC1=O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C6H9NO.C4H4O4/c1-2-7-5-3-4-6(7)8;5-3(6)1-2-4(7)8/h2H,1,3-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLKWQZVLRCNRMAR-WLHGVMLRSA-N
XLogP0.46
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Acrylic acid vinylpyrrolidone
CID 197163
maleic anhydride N-vinylpyrrolidone
CID 22904624
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
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
(E)-but-2-enedioic acid;pyrrolidin-2-one
CID 19757929
Sodium;1-ethenylpyrrolidin-2-one;prop-2-enoate
CID 23670953

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one (CID 6509670) is (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one is C=CN1CCCC1=O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one?
The InChIKey is LKWQZVLRCNRMAR-WLHGVMLRSA-N. The full InChI is InChI=1S/C6H9NO.C4H4O4/c1-2-7-5-3-4-6(7)8;5-3(6)1-2-4(7)8/h2H,1,3-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one?
(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one has a molecular weight of 227.22 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one is sourced from PubChem (CID 6509670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).