4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C19H16N2O4 — CID 68542252

IUPAC4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCN1C(=O)c2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2C1=O
InChIInChI=1S/C19H16N2O4/c1-20-16(22)12-7-6-11(8-13(12)17(20)23)21-18(24)14-9-2-3-10(5-4-9)15(14)19(21)25/h2-3,6-10,14-15H,4-5H2,1H3
InChIKeyYEVREHKCWZMSRN-UHFFFAOYSA-N
MW336.35 g/mol
LogP1.61
Rot. Bonds1

About 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 68542252) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID68542252
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESCN1C(=O)c2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2C1=O
InChIInChI=1S/C19H16N2O4/c1-20-16(22)12-7-6-11(8-13(12)17(20)23)21-18(24)14-9-2-3-10(5-4-9)15(14)19(21)25/h2-3,6-10,14-15H,4-5H2,1H3
InChIKeyYEVREHKCWZMSRN-UHFFFAOYSA-N
XLogP1.61
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,6S,7R)-4-(2H-benzotriazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68544985
(1S,2R,6S,7R)-4-(1H-indazol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68547482
(1S,2R,6R,7S)-4-(4-acetylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99719477
(1S,2R,6R,7S)-4-(4-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99724205
4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 2872644
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1S,2R,6S,7R)-4-(4-amino-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 68539647
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
(1R,2R,6S,7R)-4-(3-iodophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98081428
2-chloro-5-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2871392
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 68542252) is 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is CN1C(=O)c2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2C1=O.
What is the InChIKey of 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is YEVREHKCWZMSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-20-16(22)12-7-6-11(8-13(12)17(20)23)21-18(24)14-9-2-3-10(5-4-9)15(14)19(21)25/h2-3,6-10,14-15H,4-5H2,1H3.
What are the key properties of 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 336.35 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxoisoindol-5-yl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 68542252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).