ethyl (E)-3-isoquinolin-3-ylprop-2-enoate

C14H13NO2 — CID 67289613

IUPACethyl (E)-3-isoquinolin-3-ylprop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2ccccc2cn1
InChIInChI=1S/C14H13NO2/c1-2-17-14(16)8-7-13-9-11-5-3-4-6-12(11)10-15-13/h3-10H,2H2,1H3/b8-7+
InChIKeySSYAYYZZSKVTMW-BQYQJAHWSA-N
MW227.26 g/mol
LogP2.81
Rot. Bonds3

About ethyl (E)-3-isoquinolin-3-ylprop-2-enoate

ethyl (E)-3-isoquinolin-3-ylprop-2-enoate (PubChem CID 67289613) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl (E)-3-isoquinolin-3-ylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-isoquinolin-3-ylprop-2-enoate
PubChem CID67289613
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Nameethyl (E)-3-isoquinolin-3-ylprop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2ccccc2cn1
InChIInChI=1S/C14H13NO2/c1-2-17-14(16)8-7-13-9-11-5-3-4-6-12(11)10-15-13/h3-10H,2H2,1H3/b8-7+
InChIKeySSYAYYZZSKVTMW-BQYQJAHWSA-N
XLogP2.81
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.81
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 3-(5-hydroxy-2-pyridinyl)prop-2-enoate
CID 67270386
ethyl (E)-3-(3-methylisoquinolin-5-yl)prop-2-enoate
CID 82579894
3-[6-(3-ethoxy-3-oxoprop-1-enyl)-2-pyridinyl]prop-2-enoic acid
CID 67083970
ethyl 3-(6-amino-2-pyridinyl)prop-2-enoate
CID 169480000
ethyl (E)-3-(5-bromopyrazin-2-yl)prop-2-enoate
CID 53259408
ethane;ethyl (E)-3-(1H-indol-2-yl)prop-2-enoate
CID 145445804
ethyl (Z)-3-naphthalen-1-ylprop-2-enoate
CID 101030806
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
ethyl 3-(6-carbamoyl-2-pyridinyl)prop-2-enoate
CID 169480330
ethyl (E)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)prop-2-enoate
CID 175662950
ethyl 3-(6-methylpyridazin-3-yl)prop-2-enoate
CID 169479999
ethyl (E)-4-naphthalen-2-ylsulfanylbut-2-enoate
CID 80546290

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-isoquinolin-3-ylprop-2-enoate?
The IUPAC name of ethyl (E)-3-isoquinolin-3-ylprop-2-enoate (CID 67289613) is ethyl (E)-3-isoquinolin-3-ylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-isoquinolin-3-ylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-isoquinolin-3-ylprop-2-enoate is CCOC(=O)/C=C/c1cc2ccccc2cn1.
What is the InChIKey of ethyl (E)-3-isoquinolin-3-ylprop-2-enoate?
The InChIKey is SSYAYYZZSKVTMW-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13NO2/c1-2-17-14(16)8-7-13-9-11-5-3-4-6-12(11)10-15-13/h3-10H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-isoquinolin-3-ylprop-2-enoate?
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-isoquinolin-3-ylprop-2-enoate is sourced from PubChem (CID 67289613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).