1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one

C12H16N2O — CID 146328752

IUPAC1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one
SMILESC=C/C=C(C)/N=C1\CN(CC)C(=O)C1=C
InChIInChI=1S/C12H16N2O/c1-5-7-9(3)13-11-8-14(6-2)12(15)10(11)4/h5,7H,1,4,6,8H2,2-3H3/b9-7+,13-11+
InChIKeyVHKWWHJVUOFIIL-PTSVWTKZSA-N
MW204.27 g/mol
LogP1.94
Rot. Bonds3

About 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one

1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one (PubChem CID 146328752) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one.

Molecular Properties

Compound Name1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one
PubChem CID146328752
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one
SMILESC=C/C=C(C)/N=C1\CN(CC)C(=O)C1=C
InChIInChI=1S/C12H16N2O/c1-5-7-9(3)13-11-8-14(6-2)12(15)10(11)4/h5,7H,1,4,6,8H2,2-3H3/b9-7+,13-11+
InChIKeyVHKWWHJVUOFIIL-PTSVWTKZSA-N
XLogP1.94
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one?
The IUPAC name of 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one (CID 146328752) is 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one.
What is the SMILES notation for 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one?
The canonical SMILES for 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one is C=C/C=C(C)/N=C1\CN(CC)C(=O)C1=C.
What is the InChIKey of 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one?
The InChIKey is VHKWWHJVUOFIIL-PTSVWTKZSA-N. The full InChI is InChI=1S/C12H16N2O/c1-5-7-9(3)13-11-8-14(6-2)12(15)10(11)4/h5,7H,1,4,6,8H2,2-3H3/b9-7+,13-11+.
What are the key properties of 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one?
1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one has a molecular weight of 204.27 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylidene-4-[(2E)-penta-2,4-dien-2-yl]iminopyrrolidin-2-one is sourced from PubChem (CID 146328752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).