(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

C18H13N3O5 — CID 1360232

IUPAC(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O5/c1-11-7-8-12(10-15(11)21(25)26)9-14-16(22)19-18(24)20(17(14)23)13-5-3-2-4-6-13/h2-10H,1H3,(H,19,22,24)/b14-9-
InChIKeyYWJIBBRQRVBONR-ZROIWOOFSA-N
MW351.32 g/mol
LogP2.57
Rot. Bonds3

About (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (PubChem CID 1360232) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
PubChem CID1360232
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H13N3O5/c1-11-7-8-12(10-15(11)21(25)26)9-14-16(22)19-18(24)20(17(14)23)13-5-3-2-4-6-13/h2-10H,1H3,(H,19,22,24)/b14-9-
InChIKeyYWJIBBRQRVBONR-ZROIWOOFSA-N
XLogP2.57
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 4149818
(5Z)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 6021855
(5Z)-5-[[4-(dimethylamino)-3-nitrophenyl]methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5350446
1-(3,4-dimethylphenyl)-5-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3892275
(5E)-5-benzylidene-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2272387
(5Z)-1-(4-ethylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2173854
(5E)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124674625
5-[(4-methyl-3-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2914061
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126094449
4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2-nitrophenolate
CID 2254411
1-(4-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5237569
5-[(3-hydroxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 873245

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione (CID 1360232) is (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is Cc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is YWJIBBRQRVBONR-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H13N3O5/c1-11-7-8-12(10-15(11)21(25)26)9-14-16(22)19-18(24)20(17(14)23)13-5-3-2-4-6-13/h2-10H,1H3,(H,19,22,24)/b14-9-.
What are the key properties of (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 351.32 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methyl-3-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1360232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).