(2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate

C13H19NO2 — CID 142923645

IUPAC(2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC.C/C=c1/cc[nH]/c1=C/C
InChIInChI=1S/C8H11N.C5H8O2/c1-3-7-5-6-9-8(7)4-2;1-3-4-5(6)7-2/h3-6,9H,1-2H3;3-4H,1-2H3/b7-3-,8-4+;4-3+
InChIKeyUJBQPWZCKWTKOY-IITORONESA-N
MW221.30 g/mol
LogP1.35
Rot. Bonds1

About (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate

(2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate (PubChem CID 142923645) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate.

Molecular Properties

Compound Name(2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate
PubChem CID142923645
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate
SMILESC/C=C/C(=O)OC.C/C=c1/cc[nH]/c1=C/C
InChIInChI=1S/C8H11N.C5H8O2/c1-3-7-5-6-9-8(7)4-2;1-3-4-5(6)7-2/h3-6,9H,1-2H3;3-4H,1-2H3/b7-3-,8-4+;4-3+
InChIKeyUJBQPWZCKWTKOY-IITORONESA-N
XLogP1.35
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate?
The IUPAC name of (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate (CID 142923645) is (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate.
What is the SMILES notation for (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate?
The canonical SMILES for (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate is C/C=C/C(=O)OC.C/C=c1/cc[nH]/c1=C/C.
What is the InChIKey of (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate?
The InChIKey is UJBQPWZCKWTKOY-IITORONESA-N. The full InChI is InChI=1S/C8H11N.C5H8O2/c1-3-7-5-6-9-8(7)4-2;1-3-4-5(6)7-2/h3-6,9H,1-2H3;3-4H,1-2H3/b7-3-,8-4+;4-3+.
What are the key properties of (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate?
(2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate has a molecular weight of 221.30 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2,3-di(ethylidene)-1H-pyrrole;methyl (E)-but-2-enoate is sourced from PubChem (CID 142923645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).