4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H20N2O2 — CID 4665056

IUPAC4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C19H20N2O2/c1-11(2)13-5-3-12(4-6-13)10-20-21-18(22)16-14-7-8-15(9-14)17(16)19(21)23/h3-8,10-11,14-17H,9H2,1-2H3
InChIKeyKGFDJDMJDVVOSL-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.95
Rot. Bonds3

About 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4665056) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4665056
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C19H20N2O2/c1-11(2)13-5-3-12(4-6-13)10-20-21-18(22)16-14-7-8-15(9-14)17(16)19(21)23/h3-8,10-11,14-17H,9H2,1-2H3
InChIKeyKGFDJDMJDVVOSL-UHFFFAOYSA-N
XLogP2.95
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.95
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,2S,6R,7R)-4-[(4-propan-2-yloxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126406837
(1R,2S,6S,7R)-4-[(Z)-(4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124539741
4-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]benzonitrile
CID 3900025
4-[(3,4-dichlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3327695
(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-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136820333
(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,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 136854313
4-[(4-butan-2-yloxy-3-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4579973
(1R,2R,6S,7R)-4-(4-propan-2-ylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309690
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
4-[(3-hydroxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2932053

Frequently Asked Questions

What is the IUPAC name of 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4665056) is 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)c1ccc(C=NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KGFDJDMJDVVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-11(2)13-5-3-12(4-6-13)10-20-21-18(22)16-14-7-8-15(9-14)17(16)19(21)23/h3-8,10-11,14-17H,9H2,1-2H3.
What are the key properties of 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 308.38 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-propan-2-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4665056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).