(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one

C9H15NO3 — CID 67582185

IUPAC(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one
SMILESC/C=C(\C)C(=O)O.O=C1CCCN1
InChIInChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;6-4-2-1-3-5-4/h3H,1-2H3,(H,6,7);1-3H2,(H,5,6)/b4-3+;
InChIKeySHBFPDNKIUABNN-BJILWQEISA-N
MW185.22 g/mol
LogP0.93
Rot. Bonds1

About (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one

(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one (PubChem CID 67582185) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one.

Molecular Properties

Compound Name(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one
PubChem CID67582185
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one
SMILESC/C=C(\C)C(=O)O.O=C1CCCN1
InChIInChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;6-4-2-1-3-5-4/h3H,1-2H3,(H,6,7);1-3H2,(H,5,6)/b4-3+;
InChIKeySHBFPDNKIUABNN-BJILWQEISA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 129721120
1,1,1,3,3,3-Hexafluoropropane;2-methylprop-2-enoic acid;pyrrolidin-2-one
CID 159858111
2-Methylidenebutanoic acid;pyrrolidin-2-one
CID 19611974
(E)-but-2-enedioic acid;pyrrolidin-2-one
CID 19757929
2-Methylprop-2-enoic acid;pyrrolidin-2-one
CID 19782926
(Z)-4-(butylamino)-3-methyl-4-oxobut-2-enoic acid
CID 39847578
4-(Ethylamino)-3-methyl-4-oxobut-2-enoic acid
CID 54311073
6-(Butylamino)-2-methyl-6-oxohex-2-enoic acid
CID 57261639
(Z)-but-2-enedioic acid;pyrrolidin-2-one
CID 67142425
2-Methylbut-2-enoic acid;pyrrolidin-2-one
CID 67582186
2-Methyl-3-(methylamino)prop-2-enoic acid;pyrrolidin-2-one
CID 67739586
But-2-enedioic acid;pyrrolidin-2-one
CID 67913684

Frequently Asked Questions

What is the IUPAC name of (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one?
The IUPAC name of (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one (CID 67582185) is (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one.
What is the SMILES notation for (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one?
The canonical SMILES for (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one is C/C=C(\C)C(=O)O.O=C1CCCN1.
What is the InChIKey of (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one?
The InChIKey is SHBFPDNKIUABNN-BJILWQEISA-N. The full InChI is InChI=1S/C5H8O2.C4H7NO/c1-3-4(2)5(6)7;6-4-2-1-3-5-4/h3H,1-2H3,(H,6,7);1-3H2,(H,5,6)/b4-3+;.
What are the key properties of (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one?
(E)-2-methylbut-2-enoic acid;pyrrolidin-2-one has a molecular weight of 185.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methylbut-2-enoic acid;pyrrolidin-2-one is sourced from PubChem (CID 67582185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).