4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

C17H16N2O2 — CID 3100456

IUPAC4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1ccccc1
InChIInChI=1S/C17H16N2O2/c20-16-14-12-6-7-13(9-8-12)15(14)17(21)19(16)18-10-11-4-2-1-3-5-11/h1-7,10,12-15H,8-9H2
InChIKeyHASCZOCJFIQCNO-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.22
Rot. Bonds2

About 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione

4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (PubChem CID 3100456) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
PubChem CID3100456
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1ccccc1
InChIInChI=1S/C17H16N2O2/c20-16-14-12-6-7-13(9-8-12)15(14)17(21)19(16)18-10-11-4-2-1-3-5-11/h1-7,10,12-15H,8-9H2
InChIKeyHASCZOCJFIQCNO-UHFFFAOYSA-N
XLogP2.22
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(1S,2R,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
(1R,2S,6R,7R)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136829042
(1S,2R,6S,7S)-4-[(Z)-(4-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100814775
(1R,2R,6R,7R)-4-[[(E)-3-phenylprop-2-enylidene]amino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129437656
(1R,2R,6S,7R)-4-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525494
4-[(3-phenylmethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3707360
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
(1S,2R,6S,7R)-4-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136672605
(1S,2R,6S,7S)-4-[(Z)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 22525520
4-[(E)-(2-iodophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 5342439
(1S,2R,6R,7S)-4-[(Z)-thiophen-2-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 99735508

Frequently Asked Questions

What is the IUPAC name of 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione (CID 3100456) is 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is O=C1C2C3C=CC(CC3)C2C(=O)N1N=Cc1ccccc1.
What is the InChIKey of 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
The InChIKey is HASCZOCJFIQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c20-16-14-12-6-7-13(9-8-12)15(14)17(21)19(16)18-10-11-4-2-1-3-5-11/h1-7,10,12-15H,8-9H2.
What are the key properties of 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione?
4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione has a molecular weight of 280.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylideneamino)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 3100456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).