(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one

C10H15NO5 — CID 174893563

IUPAC(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one
SMILESC/C(C(=O)O)=C(\C)C(=O)O.O=C1CCCN1
InChIInChI=1S/C6H8O4.C4H7NO/c1-3(5(7)8)4(2)6(9)10;6-4-2-1-3-5-4/h1-2H3,(H,7,8)(H,9,10);1-3H2,(H,5,6)/b4-3-;
InChIKeySEXDEEDGJOUWSW-LNKPDPKZSA-N
MW229.23 g/mol
LogP0.39
Rot. Bonds2

About (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one

(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one (PubChem CID 174893563) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one
PubChem CID174893563
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one
SMILESC/C(C(=O)O)=C(\C)C(=O)O.O=C1CCCN1
InChIInChI=1S/C6H8O4.C4H7NO/c1-3(5(7)8)4(2)6(9)10;6-4-2-1-3-5-4/h1-2H3,(H,7,8)(H,9,10);1-3H2,(H,5,6)/b4-3-;
InChIKeySEXDEEDGJOUWSW-LNKPDPKZSA-N
XLogP0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one?
The IUPAC name of (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one (CID 174893563) is (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one.
What is the SMILES notation for (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one?
The canonical SMILES for (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one is C/C(C(=O)O)=C(\C)C(=O)O.O=C1CCCN1.
What is the InChIKey of (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one?
The InChIKey is SEXDEEDGJOUWSW-LNKPDPKZSA-N. The full InChI is InChI=1S/C6H8O4.C4H7NO/c1-3(5(7)8)4(2)6(9)10;6-4-2-1-3-5-4/h1-2H3,(H,7,8)(H,9,10);1-3H2,(H,5,6)/b4-3-;.
What are the key properties of (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one?
(Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one has a molecular weight of 229.23 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 (Z)-2,3-dimethylbut-2-enedioic acid;pyrrolidin-2-one is sourced from PubChem (CID 174893563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).