methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate

C13H11NO3 — CID 170469684

IUPACmethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H11NO3/c1-17-12(15)4-2-3-9-5-6-10-8-14-13(16)11(10)7-9/h5-7H,4,8H2,1H3,(H,14,16)
InChIKeyVVIUVDMWXKTKBT-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.84
Rot. Bonds1

About methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate

methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate (PubChem CID 170469684) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate
PubChem CID170469684
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Namemethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C13H11NO3/c1-17-12(15)4-2-3-9-5-6-10-8-14-13(16)11(10)7-9/h5-7H,4,8H2,1H3,(H,14,16)
InChIKeyVVIUVDMWXKTKBT-UHFFFAOYSA-N
XLogP0.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2,3-dihydro-1H-indol-5-yl)but-3-ynoate
CID 170469619
6-[4-(methylamino)but-1-ynyl]-2,3-dihydroisoindol-1-one
CID 170464517
methyl 4-(4-hydroxyphenyl)but-3-ynoate
CID 170468889
methyl 4-(3-fluoro-4-hydroxyphenyl)but-3-ynoate
CID 170469050
methyl 4-(2-methyl-4-oxo-1H-quinolin-6-yl)but-3-ynoate
CID 170470285
methyl 4-(3-amino-4-fluorophenyl)but-3-ynoate
CID 170469163
methyl 4-(4-ethylphenyl)but-3-ynoate
CID 170469002
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-(3-cyano-4-methoxyphenyl)but-3-ynoate
CID 170469935
methyl 4-(4-cyano-3-methoxyphenyl)but-3-ynoate
CID 170469940
methyl 4-(3-cyano-4-hydroxyphenyl)but-3-ynoate
CID 170469559
methyl 4-[3-(hydroxymethyl)phenyl]but-3-ynoate
CID 170469072

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate?
The IUPAC name of methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate (CID 170469684) is methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate is COC(=O)CC#Cc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate?
The InChIKey is VVIUVDMWXKTKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-17-12(15)4-2-3-9-5-6-10-8-14-13(16)11(10)7-9/h5-7H,4,8H2,1H3,(H,14,16).
What are the key properties of methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate?
methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate has a molecular weight of 229.23 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-ynoate is sourced from PubChem (CID 170469684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).