11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

C24H16N4O8 — CID 142743508

IUPAC11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C(/C=C/N1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H16N4O8/c29-18(15-7-6-14(27(33)34)12-17(15)28(35)36)10-11-25-16-8-9-19(30)22(25)21-20(16)23(31)26(24(21)32)13-4-2-1-3-5-13/h1-12,16,20-22H/b11-10+
InChIKeyVTUFFMRYAQGVRZ-ZHACJKMWSA-N
MW488.41 g/mol
LogP2.20
Rot. Bonds6

About 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione

11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (PubChem CID 142743508) has the molecular formula C24H16N4O8 and a molecular weight of 488.41 g/mol. Its IUPAC name is 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.

Molecular Properties

Compound Name11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
PubChem CID142743508
Molecular FormulaC24H16N4O8
Molecular Weight488.41 g/mol
Exact Mass488.10
IUPAC Name11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
SMILESO=C(/C=C/N1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H16N4O8/c29-18(15-7-6-14(27(33)34)12-17(15)28(35)36)10-11-25-16-8-9-19(30)22(25)21-20(16)23(31)26(24(21)32)13-4-2-1-3-5-13/h1-12,16,20-22H/b11-10+
InChIKeyVTUFFMRYAQGVRZ-ZHACJKMWSA-N
XLogP2.20
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-11-(2-phenylethenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 142743521
methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
CID 142743519
(3aR,4S,7R,7aR)-2-(3-nitrophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51579929
(3S,3aR,6aR)-2-(3-nitrophenyl)-3,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98358407
(Z)-N-(2,4-dinitrophenyl)-3-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]prop-2-enamide
CID 25251218
(1S,2S,6S,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
(1R,2R,6R,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98420145
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(1S,11R,12S,16S)-14-(4-nitrophenyl)-13,15-dioxo-N-phenyl-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
CID 51651077
(1S,11S,12S,16S)-11-benzoyl-14-(3-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41029090
(1S,11R,12R,16S)-11-benzoyl-14-(4-nitrophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 41012190
(4-benzoylphenyl) (10R,11S,15S,16S)-13-(3-nitrophenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxylate
CID 98455783

Frequently Asked Questions

What is the IUPAC name of 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The IUPAC name of 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione (CID 142743508) is 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione.
What is the SMILES notation for 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The canonical SMILES for 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is O=C(/C=C/N1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
The InChIKey is VTUFFMRYAQGVRZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H16N4O8/c29-18(15-7-6-14(27(33)34)12-17(15)28(35)36)10-11-25-16-8-9-19(30)22(25)21-20(16)23(31)26(24(21)32)13-4-2-1-3-5-13/h1-12,16,20-22H/b11-10+.
What are the key properties of 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione?
11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione has a molecular weight of 488.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione is sourced from PubChem (CID 142743508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).