ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate

C11H12N2O2 — CID 114650558

IUPACethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1cccc1C#N
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)6-4-8-13-7-3-5-10(13)9-12/h3-7H,2,8H2,1H3/b6-4+
InChIKeyYHLZPTXNVJXCGJ-GQCTYLIASA-N
MW204.23 g/mol
LogP1.48
Rot. Bonds4

About ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate

ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate (PubChem CID 114650558) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
PubChem CID114650558
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Nameethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1cccc1C#N
InChIInChI=1S/C11H12N2O2/c1-2-15-11(14)6-4-8-13-7-3-5-10(13)9-12/h3-7H,2,8H2,1H3/b6-4+
InChIKeyYHLZPTXNVJXCGJ-GQCTYLIASA-N
XLogP1.48
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate (CID 114650558) is ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1cccc1C#N.
What is the InChIKey of ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate?
The InChIKey is YHLZPTXNVJXCGJ-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-15-11(14)6-4-8-13-7-3-5-10(13)9-12/h3-7H,2,8H2,1H3/b6-4+.
What are the key properties of ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate?
ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate has a molecular weight of 204.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2-cyanopyrrol-1-yl)but-2-enoate is sourced from PubChem (CID 114650558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).