methyl 4-isoquinolin-5-ylbut-3-enoate

C14H13NO2 — CID 170501081

IUPACmethyl 4-isoquinolin-5-ylbut-3-enoate
SMILESCOC(=O)CC=Cc1cccc2cnccc12
InChIInChI=1S/C14H13NO2/c1-17-14(16)7-3-5-11-4-2-6-12-10-15-9-8-13(11)12/h2-6,8-10H,7H2,1H3
InChIKeyZTLWCQZRFJOWID-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.81
Rot. Bonds3

About methyl 4-isoquinolin-5-ylbut-3-enoate

methyl 4-isoquinolin-5-ylbut-3-enoate (PubChem CID 170501081) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 4-isoquinolin-5-ylbut-3-enoate.

Molecular Properties

Compound Namemethyl 4-isoquinolin-5-ylbut-3-enoate
PubChem CID170501081
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namemethyl 4-isoquinolin-5-ylbut-3-enoate
SMILESCOC(=O)CC=Cc1cccc2cnccc12
InChIInChI=1S/C14H13NO2/c1-17-14(16)7-3-5-11-4-2-6-12-10-15-9-8-13(11)12/h2-6,8-10H,7H2,1H3
InChIKeyZTLWCQZRFJOWID-UHFFFAOYSA-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

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Related Compounds

methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
2-methoxy-3-(4-methoxy-4-oxobut-1-enyl)benzoic acid
CID 170501461
methyl 4-(1-benzothiophen-4-yl)but-3-enoate
CID 170501011
S-(3-isoquinolin-8-ylprop-2-enyl) ethanethioate
CID 169457407
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
3-(4-methoxy-4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170500957
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(1,2-dihydroacenaphthylen-5-yl)but-3-enoate
CID 170501790
N-[2-(3-naphthalen-1-ylprop-2-enylamino)ethyl]isoquinoline-5-sulfonamide
CID 54425240
methyl 4-(2-carbamoylphenyl)but-3-enoate
CID 170501975
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885

Frequently Asked Questions

What is the IUPAC name of methyl 4-isoquinolin-5-ylbut-3-enoate?
The IUPAC name of methyl 4-isoquinolin-5-ylbut-3-enoate (CID 170501081) is methyl 4-isoquinolin-5-ylbut-3-enoate.
What is the SMILES notation for methyl 4-isoquinolin-5-ylbut-3-enoate?
The canonical SMILES for methyl 4-isoquinolin-5-ylbut-3-enoate is COC(=O)CC=Cc1cccc2cnccc12.
What is the InChIKey of methyl 4-isoquinolin-5-ylbut-3-enoate?
The InChIKey is ZTLWCQZRFJOWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-17-14(16)7-3-5-11-4-2-6-12-10-15-9-8-13(11)12/h2-6,8-10H,7H2,1H3.
What are the key properties of methyl 4-isoquinolin-5-ylbut-3-enoate?
methyl 4-isoquinolin-5-ylbut-3-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 methyl 4-isoquinolin-5-ylbut-3-enoate is sourced from PubChem (CID 170501081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).