ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate

C14H13NO4 — CID 102164376

IUPACethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-3-11(14(18)19-4-2)15-12(16)9-7-5-6-8-10(9)13(15)17/h3,5-8H,4H2,1-2H3/b11-3-
InChIKeyDLGLSOWTYZHVRL-JYOAFUTRSA-N
MW259.26 g/mol
LogP1.75
Rot. Bonds3

About ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate

ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate (PubChem CID 102164376) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
PubChem CID102164376
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO4/c1-3-11(14(18)19-4-2)15-12(16)9-7-5-6-8-10(9)13(15)17/h3,5-8H,4H2,1-2H3/b11-3-
InChIKeyDLGLSOWTYZHVRL-JYOAFUTRSA-N
XLogP1.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-methoxyprop-2-enoate
CID 820208
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
ethyl (E,4S)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-5-phenylpent-2-enoate
CID 135017924
ethyl 3-diazo-2-oxoindole-1-carboxylate
CID 141413601
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)oxybut-2-enoate
CID 131247502
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
methyl (Z)-2-(1,3-dioxoisoindol-2-yl)-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]prop-2-enoate
CID 10759784
ethyl 2-(2-phenylphenyl)but-2-enoate
CID 141332737
diethyl 2-[2-(1,3-dioxoisoindol-2-yl)acetyl]propanedioate
CID 594859
ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate
CID 154222637
ethyl 3-methylidene-2-oxoindole-1-carboxylate
CID 141183586
ethyl (E)-3-[1-(1,3-dioxoisoindol-2-yl)cyclopropyl]prop-2-enoate
CID 162351471

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The IUPAC name of ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate (CID 102164376) is ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate is C/C=C(/C(=O)OCC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate?
The InChIKey is DLGLSOWTYZHVRL-JYOAFUTRSA-N. The full InChI is InChI=1S/C14H13NO4/c1-3-11(14(18)19-4-2)15-12(16)9-7-5-6-8-10(9)13(15)17/h3,5-8H,4H2,1-2H3/b11-3-.
What are the key properties of ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate?
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate has a molecular weight of 259.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate is sourced from PubChem (CID 102164376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).