ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate

C15H14N2O3 — CID 71325396

IUPACethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(OC)cc2ccccn12
InChIInChI=1S/C15H14N2O3/c1-3-20-15(18)11(10-16)8-13-14(19-2)9-12-6-4-5-7-17(12)13/h4-9H,3H2,1-2H3
InChIKeyIXDMRFCJQGAKTH-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.42
Rot. Bonds4

About ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate

ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate (PubChem CID 71325396) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate
PubChem CID71325396
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1c(OC)cc2ccccn12
InChIInChI=1S/C15H14N2O3/c1-3-20-15(18)11(10-16)8-13-14(19-2)9-12-6-4-5-7-17(12)13/h4-9H,3H2,1-2H3
InChIKeyIXDMRFCJQGAKTH-UHFFFAOYSA-N
XLogP2.42
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-2-cyano-3-(2-methoxy-1-phenylindolizin-3-yl)prop-2-enoate
CID 13057464
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl (Z)-2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 10496860
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate;4-hydroxy-3-methoxybenzaldehyde
CID 163364809
ethyl 2-cyano-3-(3-hydroxyphenyl)prop-2-enoate
CID 733994
ethyl 2-cyano-3-(2-ethenoxy-8-methylimidazo[1,2-a]pyridin-3-yl)prop-2-enoate
CID 67796632
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
2-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 6209418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate?
The IUPAC name of ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate (CID 71325396) is ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate is CCOC(=O)C(C#N)=Cc1c(OC)cc2ccccn12.
What is the InChIKey of ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate?
The InChIKey is IXDMRFCJQGAKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-3-20-15(18)11(10-16)8-13-14(19-2)9-12-6-4-5-7-17(12)13/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate?
ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate has a molecular weight of 270.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-(2-methoxyindolizin-3-yl)prop-2-enoate is sourced from PubChem (CID 71325396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).