1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate

C16H25NO5 — CID 170852440

IUPAC1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC.C=CN1CCCC1=O
InChIInChI=1S/C6H9NO.2C5H8O2/c1-2-7-5-3-4-6(7)8;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h2H,1,3-5H2;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyHCLGNZMUHWILEB-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.22
Rot. Bonds4

About 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate

1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate (PubChem CID 170852440) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
PubChem CID170852440
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC.C=CN1CCCC1=O
InChIInChI=1S/C6H9NO.2C5H8O2/c1-2-7-5-3-4-6(7)8;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h2H,1,3-5H2;1H2,2-3H3;3H,1,4H2,2H3
InChIKeyHCLGNZMUHWILEB-UHFFFAOYSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The IUPAC name of 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate (CID 170852440) is 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=O)OCC.C=CN1CCCC1=O.
What is the InChIKey of 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
The InChIKey is HCLGNZMUHWILEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO.2C5H8O2/c1-2-7-5-3-4-6(7)8;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h2H,1,3-5H2;1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate?
1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate has a molecular weight of 311.38 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenylpyrrolidin-2-one;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 170852440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).