(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid

C16H14N2O5 — CID 166786732

IUPAC(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1)C2=O
InChIInChI=1S/C16H14N2O5/c19-13-5-3-10(8-17-13)18-15(22)11-4-1-9(2-6-14(20)21)7-12(11)16(18)23/h1-2,4,6-7,10H,3,5,8H2,(H,17,19)(H,20,21)/b6-2+
InChIKeyMIKUQNIAYWHZSS-QHHAFSJGSA-N
MW314.30 g/mol
LogP0.66
Rot. Bonds3

About (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid

(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid (PubChem CID 166786732) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid
PubChem CID166786732
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1)C2=O
InChIInChI=1S/C16H14N2O5/c19-13-5-3-10(8-17-13)18-15(22)11-4-1-9(2-6-14(20)21)7-12(11)16(18)23/h1-2,4,6-7,10H,3,5,8H2,(H,17,19)(H,20,21)/b6-2+
InChIKeyMIKUQNIAYWHZSS-QHHAFSJGSA-N
XLogP0.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508
3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)prop-2-enoic acid
CID 169460890
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
5-methoxy-2-pyrrolidin-3-ylisoindole-1,3-dione
CID 117031880
(E)-3-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-7-yl)prop-2-enoic acid;hydrochloride
CID 68907214
3-[3-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]prop-2-enoic acid
CID 76907392
3-(3-chloro-4-methylphenyl)-N-(6-oxopiperidin-3-yl)prop-2-enamide
CID 76976919
(E)-3-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]prop-2-enoic acid
CID 107842057
3-(7-bromo-9,10-dihydrophenanthren-2-yl)prop-2-enoic acid
CID 54226323
(E)-3-[3-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
CID 103551548
(E)-3-(6,7-dihydronaphthalen-2-yl)prop-2-enoic acid
CID 167229957
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid (CID 166786732) is (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1)C2=O.
What is the InChIKey of (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid?
The InChIKey is MIKUQNIAYWHZSS-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H14N2O5/c19-13-5-3-10(8-17-13)18-15(22)11-4-1-9(2-6-14(20)21)7-12(11)16(18)23/h1-2,4,6-7,10H,3,5,8H2,(H,17,19)(H,20,21)/b6-2+.
What are the key properties of (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid?
(E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid has a molecular weight of 314.30 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dioxo-2-(6-oxopiperidin-3-yl)isoindol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 166786732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).