(E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile

C18H12N2O3 — CID 163602896

IUPAC(E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile
SMILESN#CC(O)/C(=C\c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N2O3/c19-11-16(21)15(10-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23/h1-10,16,21H/b15-10+
InChIKeyGZFAUFCCMPFUIS-XNTDXEJSSA-N
MW304.31 g/mol
LogP2.21
Rot. Bonds3

About (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile

(E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile (PubChem CID 163602896) has the molecular formula C18H12N2O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile
PubChem CID163602896
Molecular FormulaC18H12N2O3
Molecular Weight304.31 g/mol
Exact Mass304.08
IUPAC Name(E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile
SMILESN#CC(O)/C(=C\c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H12N2O3/c19-11-16(21)15(10-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23/h1-10,16,21H/b15-10+
InChIKeyGZFAUFCCMPFUIS-XNTDXEJSSA-N
XLogP2.21
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylprop-1-en-2-yl)isoindole-1,3-dione
CID 54502671
N-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylprop-2-enamide
CID 3820988
2-bromo-3-(1,3-dioxoisoindol-2-yl)propanenitrile
CID 154710163
(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile
CID 70392189
2-cyano-N,N-dimethyl-3-phenylprop-2-enamide
CID 71357997
2-hydroxyisoindole-1,3-dione
CID 66775726
2,3-dihydroxy-4-phenylbut-3-enoic acid
CID 70396355
(E,2E)-2-benzylidene-3-hydroxyhex-4-enenitrile
CID 101045564
2-(8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene-14-carbonyl)-3-phenylprop-2-enenitrile
CID 5062757
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
(E)-2-cyano-4-methyl-5-phenylpent-4-enamide
CID 57397722
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile?
The IUPAC name of (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile (CID 163602896) is (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile.
What is the SMILES notation for (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile?
The canonical SMILES for (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile is N#CC(O)/C(=C\c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile?
The InChIKey is GZFAUFCCMPFUIS-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H12N2O3/c19-11-16(21)15(10-12-6-2-1-3-7-12)20-17(22)13-8-4-5-9-14(13)18(20)23/h1-10,16,21H/b15-10+.
What are the key properties of (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile?
(E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile has a molecular weight of 304.31 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxy-4-phenylbut-3-enenitrile is sourced from PubChem (CID 163602896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).