[(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate

C13H15NO2 — CID 143724198

IUPAC[(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c[nH]c(=C)/c1=C\C=C/C
InChIInChI=1S/C13H15NO2/c1-5-6-7-11-10(4)14-8-12(11)16-13(15)9(2)3/h5-8,14H,2,4H2,1,3H3/b6-5-,11-7+
InChIKeySSJHXRPCTJWXRM-GNLLZQBYSA-N
MW217.27 g/mol
LogP1.26
Rot. Bonds3

About [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate

[(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate (PubChem CID 143724198) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate
PubChem CID143724198
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name[(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c[nH]c(=C)/c1=C\C=C/C
InChIInChI=1S/C13H15NO2/c1-5-6-7-11-10(4)14-8-12(11)16-13(15)9(2)3/h5-8,14H,2,4H2,1,3H3/b6-5-,11-7+
InChIKeySSJHXRPCTJWXRM-GNLLZQBYSA-N
XLogP1.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.26
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 [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate (CID 143724198) is [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c[nH]c(=C)/c1=C\C=C/C.
What is the InChIKey of [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate?
The InChIKey is SSJHXRPCTJWXRM-GNLLZQBYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-5-6-7-11-10(4)14-8-12(11)16-13(15)9(2)3/h5-8,14H,2,4H2,1,3H3/b6-5-,11-7+.
What are the key properties of [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate?
[(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate has a molecular weight of 217.27 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[(Z)-but-2-enylidene]-5-methylidene-1H-pyrrol-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 143724198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).