(E)-but-2-enedioic acid;pyrrolidin-2-one

C8H11NO5 — CID 19757929

IUPAC(E)-but-2-enedioic acid;pyrrolidin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H4O4/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8/h1-3H2,(H,5,6);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWJNUGLATWJKFOZ-WLHGVMLRSA-N
MW201.18 g/mol
LogP-0.39
Rot. Bonds2

About (E)-but-2-enedioic acid;pyrrolidin-2-one

(E)-but-2-enedioic acid;pyrrolidin-2-one (PubChem CID 19757929) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;pyrrolidin-2-one
PubChem CID19757929
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name(E)-but-2-enedioic acid;pyrrolidin-2-one
SMILESO=C(O)/C=C/C(=O)O.O=C1CCCN1
InChIInChI=1S/C4H7NO.C4H4O4/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8/h1-3H2,(H,5,6);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWJNUGLATWJKFOZ-WLHGVMLRSA-N
XLogP-0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.39
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

N-normal-butyl maleamic acid
CID 5355547
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CID 5875651
4-(Butylamino)-4-oxobut-2-enoic acid
CID 97787
(Z)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 69751421
(E)-4-((4-Aminobutyl)amino)-4-oxobut-2-enoic acid
CID 60940617
(E)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 6509670
4-[4-(3-Carboxyprop-2-enoylamino)butylamino]-4-oxobut-2-enoic acid
CID 240642
Prop-2-enoic acid;pyrrolidin-2-one
CID 275339
But-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 293812
(2Z)-4-[(3-Carboxypropyl)amino]-4-oxo-2-butenoic acid
CID 11008966
(Z)-but-2-enedioic acid;pyrrolidine
CID 12196048
(E)-but-2-enedioic acid;pyrrolidine
CID 19079055

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;pyrrolidin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;pyrrolidin-2-one (CID 19757929) is (E)-but-2-enedioic acid;pyrrolidin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;pyrrolidin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;pyrrolidin-2-one is O=C(O)/C=C/C(=O)O.O=C1CCCN1.
What is the InChIKey of (E)-but-2-enedioic acid;pyrrolidin-2-one?
The InChIKey is WJNUGLATWJKFOZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C4H7NO.C4H4O4/c6-4-2-1-3-5-4;5-3(6)1-2-4(7)8/h1-3H2,(H,5,6);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;pyrrolidin-2-one?
(E)-but-2-enedioic acid;pyrrolidin-2-one has a molecular weight of 201.18 g/mol, XLogP of -0.39, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;pyrrolidin-2-one is sourced from PubChem (CID 19757929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).