methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate

C7H9NO2 — CID 67744286

IUPACmethyl 2-(1,2-dihydropyrrol-5-ylidene)acetate
SMILESCOC(=O)C=C1C=CCN1
InChIInChI=1S/C7H9NO2/c1-10-7(9)5-6-3-2-4-8-6/h2-3,5,8H,4H2,1H3
InChIKeyIUJYFBZAXXOLHO-UHFFFAOYSA-N
MW139.15 g/mol
LogP0.20
Rot. Bonds1

About methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate

methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate (PubChem CID 67744286) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(1,2-dihydropyrrol-5-ylidene)acetate
PubChem CID67744286
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Namemethyl 2-(1,2-dihydropyrrol-5-ylidene)acetate
SMILESCOC(=O)C=C1C=CCN1
InChIInChI=1S/C7H9NO2/c1-10-7(9)5-6-3-2-4-8-6/h2-3,5,8H,4H2,1H3
InChIKeyIUJYFBZAXXOLHO-UHFFFAOYSA-N
XLogP0.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate?
The IUPAC name of methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate (CID 67744286) is methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate.
What is the SMILES notation for methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate?
The canonical SMILES for methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate is COC(=O)C=C1C=CCN1.
What is the InChIKey of methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate?
The InChIKey is IUJYFBZAXXOLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-10-7(9)5-6-3-2-4-8-6/h2-3,5,8H,4H2,1H3.
What are the key properties of methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate?
methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate has a molecular weight of 139.15 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,2-dihydropyrrol-5-ylidene)acetate is sourced from PubChem (CID 67744286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).