ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate

C15H15NO2 — CID 82579894

IUPACethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2cnc(C)cc12
InChIInChI=1S/C15H15NO2/c1-3-18-15(17)8-7-12-5-4-6-13-10-16-11(2)9-14(12)13/h4-10H,3H2,1-2H3/b8-7+
InChIKeyUIJSEERFNWXKGT-BQYQJAHWSA-N
MW241.29 g/mol
LogP3.12
Rot. Bonds3

About ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate

ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate (PubChem CID 82579894) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
PubChem CID82579894
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Nameethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cccc2cnc(C)cc12
InChIInChI=1S/C15H15NO2/c1-3-18-15(17)8-7-12-5-4-6-13-10-16-11(2)9-14(12)13/h4-10H,3H2,1-2H3/b8-7+
InChIKeyUIJSEERFNWXKGT-BQYQJAHWSA-N
XLogP3.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
ethyl (E)-3-(4-methylisoquinolin-5-yl)prop-2-enoate
CID 82579895
ethyl (E)-3-(3-hydroxy-2-methoxyphenyl)prop-2-enoate
CID 56950643
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethyl (E)-3-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-3-pyridinyl]prop-2-enoate
CID 102051602
ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
CID 59028790
ethyl (E)-3-(8-tert-butyl-2-methylquinolin-4-yl)prop-2-enoate
CID 82580029
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(4-aminonaphthalen-1-yl)prop-2-enoate
CID 169480916
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate (CID 82579894) is ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate is CCOC(=O)/C=C/c1cccc2cnc(C)cc12.
What is the InChIKey of ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate?
The InChIKey is UIJSEERFNWXKGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15NO2/c1-3-18-15(17)8-7-12-5-4-6-13-10-16-11(2)9-14(12)13/h4-10H,3H2,1-2H3/b8-7+.
What are the key properties of ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate?
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate is sourced from PubChem (CID 82579894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).