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

C9H11NO2 — CID 5370828

IUPACethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc[nH]1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)6-5-8-4-3-7-10-8/h3-7,10H,2H2,1H3/b6-5+
InChIKeyLRQXFCIRPHLXFH-AATRIKPKSA-N
MW165.19 g/mol
LogP1.59
Rot. Bonds3

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

ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 5370828) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
PubChem CID5370828
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc[nH]1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)6-5-8-4-3-7-10-8/h3-7,10H,2H2,1H3/b6-5+
InChIKeyLRQXFCIRPHLXFH-AATRIKPKSA-N
XLogP1.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.59
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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Related Compounds

2H-Pyran-2-one, 6-(8-(3-chloro-1H-pyrrol-2-yl)-1-methyl-1,3,5,7-octatetraenyl)-4-methoxy-3-methyl-, (Z,E,E,E)-
CID 6448763
2,2-Dimethyl-5-(1H-pyrrol-2-ylmethylene)-1,3-dioxane-4,6-dione
CID 332918
Auxarconjugatin B
CID 50908583
Auxarconjugatin A
CID 12161899
Rumbrin
CID 9841704
(2E)-3-(1-Methyl-1h-pyrrol-2-yl)acrylic acid
CID 6235482
12E-Bromoisorumbrin
CID 16216410
(2E)-3-(1H-pyrrol-2-yl)prop-2-enoic acid
CID 10154086
ethyl (2E,4E,6E,8E)-9-(3-chloro-1H-pyrrol-2-yl)nona-2,4,6,8-tetraenoate
CID 162647746
ethyl (2E,4E,6E,8E,10E)-11-(1H-pyrrol-2-yl)undeca-2,4,6,8,10-pentaenoate
CID 162673605
3-(1-methylpyrrol-2-yl)prop-2-enoic Acid
CID 4962308
12E-Dechloroisorumbrin
CID 16216411

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate (CID 5370828) is ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate is CCOC(=O)/C=C/c1ccc[nH]1.
What is the InChIKey of ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is LRQXFCIRPHLXFH-AATRIKPKSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)6-5-8-4-3-7-10-8/h3-7,10H,2H2,1H3/b6-5+.
What are the key properties of ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 165.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 5370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).