ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate

C9H11NO2 — CID 147112261

IUPACethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CN=CC1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)4-3-8-5-6-10-7-8/h3-4,6-7H,2,5H2,1H3/b4-3+
InChIKeyBMSURZLXVRRZGI-ONEGZZNKSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds3

About ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate

ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate (PubChem CID 147112261) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate
PubChem CID147112261
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/C1=CN=CC1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)4-3-8-5-6-10-7-8/h3-4,6-7H,2,5H2,1H3/b4-3+
InChIKeyBMSURZLXVRRZGI-ONEGZZNKSA-N
XLogP1.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate (CID 147112261) is ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate is CCOC(=O)/C=C/C1=CN=CC1.
What is the InChIKey of ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate?
The InChIKey is BMSURZLXVRRZGI-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)4-3-8-5-6-10-7-8/h3-4,6-7H,2,5H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate?
ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3H-pyrrol-4-yl)prop-2-enoate is sourced from PubChem (CID 147112261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).