ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate

C12H17NO2 — CID 59523479

IUPACethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCCc1c[nH]c(/C=C/C(=O)OCC)c1
InChIInChI=1S/C12H17NO2/c1-3-5-10-8-11(13-9-10)6-7-12(14)15-4-2/h6-9,13H,3-5H2,1-2H3/b7-6+
InChIKeyJZEYYMZRXWKBPU-VOTSOKGWSA-N
MW207.27 g/mol
LogP2.54
Rot. Bonds5

About ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate

ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 59523479) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
PubChem CID59523479
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCCc1c[nH]c(/C=C/C(=O)OCC)c1
InChIInChI=1S/C12H17NO2/c1-3-5-10-8-11(13-9-10)6-7-12(14)15-4-2/h6-9,13H,3-5H2,1-2H3/b7-6+
InChIKeyJZEYYMZRXWKBPU-VOTSOKGWSA-N
XLogP2.54
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.54
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

ethyl (E)-3-(4-bromo-1H-pyrrol-2-yl)prop-2-enoate
CID 131735828
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
4-(3-ethoxy-3-oxoprop-1-enyl)-1H-pyrrole-2-carboxylic acid
CID 169480175
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethyl 3-(5-amino-6-oxo-1H-pyridin-3-yl)prop-2-enoate
CID 169480123
ethyl 2-amino-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-3-carboxylate
CID 170872119
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
ethyl (E)-3-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoate
CID 54607042
ethyl 3-(1H-pyrazol-4-yl)prop-2-enoate
CID 123975493
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate (CID 59523479) is ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate is CCCc1c[nH]c(/C=C/C(=O)OCC)c1.
What is the InChIKey of ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is JZEYYMZRXWKBPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-5-10-8-11(13-9-10)6-7-12(14)15-4-2/h6-9,13H,3-5H2,1-2H3/b7-6+.
What are the key properties of ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 207.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-propyl-1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 59523479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).