methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate

C11H14N2O3 — CID 42638540

IUPACmethyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate
SMILESCOC(=O)/C=C(/C(=O)N(C)C)c1ccc[nH]1
InChIInChI=1S/C11H14N2O3/c1-13(2)11(15)8(7-10(14)16-3)9-5-4-6-12-9/h4-7,12H,1-3H3/b8-7+
InChIKeyDBGWOUAXBZQPIS-BQYQJAHWSA-N
MW222.24 g/mol
LogP0.66
Rot. Bonds3

About methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate

methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate (PubChem CID 42638540) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate
PubChem CID42638540
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Namemethyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate
SMILESCOC(=O)/C=C(/C(=O)N(C)C)c1ccc[nH]1
InChIInChI=1S/C11H14N2O3/c1-13(2)11(15)8(7-10(14)16-3)9-5-4-6-12-9/h4-7,12H,1-3H3/b8-7+
InChIKeyDBGWOUAXBZQPIS-BQYQJAHWSA-N
XLogP0.66
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.66
H-Bond Donors ≤ 51
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 methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate (CID 42638540) is methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate is COC(=O)/C=C(/C(=O)N(C)C)c1ccc[nH]1.
What is the InChIKey of methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate?
The InChIKey is DBGWOUAXBZQPIS-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-13(2)11(15)8(7-10(14)16-3)9-5-4-6-12-9/h4-7,12H,1-3H3/b8-7+.
What are the key properties of methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate?
methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate has a molecular weight of 222.24 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(dimethylamino)-4-oxo-3-(1H-pyrrol-2-yl)but-2-enoate is sourced from PubChem (CID 42638540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).