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

C18H13N3O6 — CID 171982130

IUPAC(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H13N3O6/c1-27-15-8-3-2-7-14(15)20-17(23)13(16(22)19-18(20)24)10-11-5-4-6-12(9-11)21(25)26/h2-10H,1H3,(H,19,22,24)/b13-10-
InChIKeyGFRFYWHHZFRYMD-RAXLEYEMSA-N
MW367.32 g/mol
LogP2.27
Rot. Bonds4

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

(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 171982130) has the molecular formula C18H13N3O6 and a molecular weight of 367.32 g/mol. Its IUPAC name is (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID171982130
Molecular FormulaC18H13N3O6
Molecular Weight367.32 g/mol
Exact Mass367.08
IUPAC Name(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccccc1N1C(=O)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H13N3O6/c1-27-15-8-3-2-7-14(15)20-17(23)13(16(22)19-18(20)24)10-11-5-4-6-12(9-11)21(25)26/h2-10H,1H3,(H,19,22,24)/b13-10-
InChIKeyGFRFYWHHZFRYMD-RAXLEYEMSA-N
XLogP2.27
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-ethoxyphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3132219
2-methoxy-5-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]benzoate
CID 2179362
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
1-(2-methoxyphenyl)-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353274
(5E)-1-(2-methylphenyl)-5-[[2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21377949
2-[2-methoxy-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932915
(5E)-5-[(2-methoxy-5-nitrophenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1358039
(5E)-1-(2-ethoxyphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126250800
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380844
(5E)-1-(3-ethoxy-4-propoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126208042
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1375997

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 171982130) is (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccccc1N1C(=O)NC(=O)/C(=C/c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is GFRFYWHHZFRYMD-RAXLEYEMSA-N. The full InChI is InChI=1S/C18H13N3O6/c1-27-15-8-3-2-7-14(15)20-17(23)13(16(22)19-18(20)24)10-11-5-4-6-12(9-11)21(25)26/h2-10H,1H3,(H,19,22,24)/b13-10-.
What are the key properties of (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 367.32 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 171982130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).