ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate

C12H17NO2 — CID 143988749

IUPACethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate
SMILESC=C/C=C1/C=C(C(C)C(=O)OCC)NC1
InChIInChI=1S/C12H17NO2/c1-4-6-10-7-11(13-8-10)9(3)12(14)15-5-2/h4,6-7,9,13H,1,5,8H2,2-3H3/b10-6-
InChIKeyZJNGFIUAVSJUBG-POHAHGRESA-N
MW207.27 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate

ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate (PubChem CID 143988749) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate
PubChem CID143988749
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate
SMILESC=C/C=C1/C=C(C(C)C(=O)OCC)NC1
InChIInChI=1S/C12H17NO2/c1-4-6-10-7-11(13-8-10)9(3)12(14)15-5-2/h4,6-7,9,13H,1,5,8H2,2-3H3/b10-6-
InChIKeyZJNGFIUAVSJUBG-POHAHGRESA-N
XLogP1.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate?
The IUPAC name of ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate (CID 143988749) is ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate is C=C/C=C1/C=C(C(C)C(=O)OCC)NC1.
What is the InChIKey of ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate?
The InChIKey is ZJNGFIUAVSJUBG-POHAHGRESA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-6-10-7-11(13-8-10)9(3)12(14)15-5-2/h4,6-7,9,13H,1,5,8H2,2-3H3/b10-6-.
What are the key properties of ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate?
ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3Z)-3-prop-2-enylidene-1,2-dihydropyrrol-5-yl]propanoate is sourced from PubChem (CID 143988749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).