methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate

C8H9NO2 — CID 13046810

IUPACmethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc[nH]1
InChIInChI=1S/C8H9NO2/c1-11-8(10)5-4-7-3-2-6-9-7/h2-6,9H,1H3/b5-4+
InChIKeyFWODYBSMOMHLDY-SNAWJCMRSA-N
MW151.16 g/mol
LogP1.20
Rot. Bonds2

About methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate

methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 13046810) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID13046810
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Namemethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc[nH]1
InChIInChI=1S/C8H9NO2/c1-11-8(10)5-4-7-3-2-6-9-7/h2-6,9H,1H3/b5-4+
InChIKeyFWODYBSMOMHLDY-SNAWJCMRSA-N
XLogP1.20
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.20
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 methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate (CID 13046810) is methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate is COC(=O)/C=C/c1ccc[nH]1.
What is the InChIKey of methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is FWODYBSMOMHLDY-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H9NO2/c1-11-8(10)5-4-7-3-2-6-9-7/h2-6,9H,1H3/b5-4+.
What are the key properties of methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 151.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 13046810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).