ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate

C13H16N2O2 — CID 5387573

IUPACethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1[nH]c(C)c(C)c1C
InChIInChI=1S/C13H16N2O2/c1-5-17-13(16)11(7-14)6-12-9(3)8(2)10(4)15-12/h6,15H,5H2,1-4H3/b11-6+
InChIKeyPRJZXMSNUFKGEZ-IZZDOVSWSA-N
MW232.28 g/mol
LogP2.41
Rot. Bonds3

About ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate

ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate (PubChem CID 5387573) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
PubChem CID5387573
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nameethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1[nH]c(C)c(C)c1C
InChIInChI=1S/C13H16N2O2/c1-5-17-13(16)11(7-14)6-12-9(3)8(2)10(4)15-12/h6,15H,5H2,1-4H3/b11-6+
InChIKeyPRJZXMSNUFKGEZ-IZZDOVSWSA-N
XLogP2.41
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl (E)-2-cyano-3-(1H-imidazol-5-yl)prop-2-enoate
CID 117072534
ethyl (E)-2-cyano-3-cyclopenta-1,3-dien-1-ylprop-2-enoate
CID 153334352
ethyl 3-(3-acetyloxy-1H-indol-2-yl)-2-cyanoprop-2-enoate
CID 878842
ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate
CID 2826890
ethyl (E)-2-cyano-3-diethoxyphosphorylprop-2-enoate
CID 5383980
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
ethyl (E)-3-(2-aminocyclopenten-1-yl)-2-cyanoprop-2-enoate
CID 13194075
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate (CID 5387573) is ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1[nH]c(C)c(C)c1C.
What is the InChIKey of ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate?
The InChIKey is PRJZXMSNUFKGEZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-5-17-13(16)11(7-14)6-12-9(3)8(2)10(4)15-12/h6,15H,5H2,1-4H3/b11-6+.
What are the key properties of ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate has a molecular weight of 232.28 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3,4,5-trimethyl-1H-pyrrol-2-yl)prop-2-enoate is sourced from PubChem (CID 5387573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).