(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

C24H18N4O7 — CID 25251218

IUPAC(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
SMILESO=C(/C=C\c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O7/c29-20(25-18-8-7-17(27(32)33)12-19(18)28(34)35)9-4-13-2-1-3-16(10-13)26-23(30)21-14-5-6-15(11-14)22(21)24(26)31/h1-10,12,14-15,21-22H,11H2,(H,25,29)/b9-4-
InChIKeyDOFKZIWJZKIRRD-WTKPLQERSA-N
MW474.43 g/mol
LogP3.47
Rot. Bonds6

About (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

(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 (PubChem CID 25251218) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25251218
Molecular FormulaC24H18N4O7
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC Name(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
SMILESO=C(/C=C\c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O7/c29-20(25-18-8-7-17(27(32)33)12-19(18)28(34)35)9-4-13-2-1-3-16(10-13)26-23(30)21-14-5-6-15(11-14)22(21)24(26)31/h1-10,12,14-15,21-22H,11H2,(H,25,29)/b9-4-
InChIKeyDOFKZIWJZKIRRD-WTKPLQERSA-N
XLogP3.47
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (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 with MolForge

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Related Compounds

(E)-3-(3-chlorophenyl)-N-(2,4-dinitrophenyl)prop-2-enamide
CID 6060588
(E)-3-[3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 23306966
(E)-3-[3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]prop-2-enoate
CID 18389506
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
4-[4-[3-(3-nitrophenyl)prop-2-enoyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2913388
(1R,2R,6S,7R)-4-[3-[(Z)-3-[3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 129431846
(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,7R)-4-(3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 11870018
N-(4-methoxy-2-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3410037
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C\c1cccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (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?
The InChIKey is DOFKZIWJZKIRRD-WTKPLQERSA-N. The full InChI is InChI=1S/C24H18N4O7/c29-20(25-18-8-7-17(27(32)33)12-19(18)28(34)35)9-4-13-2-1-3-16(10-13)26-23(30)21-14-5-6-15(11-14)22(21)24(26)31/h1-10,12,14-15,21-22H,11H2,(H,25,29)/b9-4-.
What are the key properties of (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?
(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 has a molecular weight of 474.43 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25251218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).