but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

C14H11NO4 — CID 47362369

IUPACbut-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCCOC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C14H11NO4/c1-3-4-7-19-14(18)9-5-6-10-11(8-9)13(17)15(2)12(10)16/h1,5-6,8H,4,7H2,2H3
InChIKeyKHUMYTQKCRXDPO-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.09
Rot. Bonds3

About but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 47362369) has the molecular formula C14H11NO4 and a molecular weight of 257.24 g/mol. Its IUPAC name is but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namebut-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID47362369
Molecular FormulaC14H11NO4
Molecular Weight257.24 g/mol
Exact Mass257.07
IUPAC Namebut-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESC#CCCOC(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C14H11NO4/c1-3-4-7-19-14(18)9-5-6-10-11(8-9)13(17)15(2)12(10)16/h1,5-6,8H,4,7H2,2H3
InChIKeyKHUMYTQKCRXDPO-UHFFFAOYSA-N
XLogP1.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22109797
[5-[(1,3-dioxoisoindole-5-carbonyl)oxymethyl]-3,6-dioxopiperazin-2-yl]methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 169211202
ethyl 3-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]benzoate
CID 2233373
(5-chloro-2-methoxyphenyl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 27478473
but-3-ynyl 3-(methylcarbamoyl)benzoate
CID 71988249
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[4-[4-[4-(1,3-dioxoisoindole-5-carbonyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 166848649
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31858135

Frequently Asked Questions

What is the IUPAC name of but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 47362369) is but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is C#CCCOC(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KHUMYTQKCRXDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-3-4-7-19-14(18)9-5-6-10-11(8-9)13(17)15(2)12(10)16/h1,5-6,8H,4,7H2,2H3.
What are the key properties of but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 257.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ynyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 47362369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).