(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C19H12N2O4 — CID 8765887

IUPAC(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C19H12N2O4/c1-2-9-21-17(22)15-8-5-13(10-16(15)18(21)23)19(24)25-14-6-3-12(11-20)4-7-14/h2-8,10H,1,9H2
InChIKeyLIOKIMKMDOBAHQ-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.56
Rot. Bonds4

About (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 8765887) has the molecular formula C19H12N2O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID8765887
Molecular FormulaC19H12N2O4
Molecular Weight332.32 g/mol
Exact Mass332.08
IUPAC Name(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C19H12N2O4/c1-2-9-21-17(22)15-8-5-13(10-16(15)18(21)23)19(24)25-14-6-3-12(11-20)4-7-14/h2-8,10H,1,9H2
InChIKeyLIOKIMKMDOBAHQ-UHFFFAOYSA-N
XLogP2.56
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
(4-propan-2-ylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16548295
naphthalen-2-yl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16552078
(3,4-dimethylphenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 9097214
(3-chlorophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8766005
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-ethyl-1,3-dioxoisoindole-5-carboxylate
CID 161399587
(3-cyanophenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359816
(4-cyanophenyl) 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 8765853
[4-(2-ethyl-1,3-dioxoisoindole-5-carbonyl)oxyphenyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 22949752
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359835
[4-(4-cyanophenyl)phenyl] naphthalene-2-carboxylate
CID 3930528

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 8765887) is (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2C1=O.
What is the InChIKey of (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is LIOKIMKMDOBAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O4/c1-2-9-21-17(22)15-8-5-13(10-16(15)18(21)23)19(24)25-14-6-3-12(11-20)4-7-14/h2-8,10H,1,9H2.
What are the key properties of (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
(4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 332.32 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 8765887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).