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

C19H14IN3O7 — CID 1362212

IUPAC5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14IN3O7/c1-29-15-8-11(6-13-17(24)21-19(26)22-18(13)25)7-14(20)16(15)30-9-10-2-4-12(5-3-10)23(27)28/h2-8H,9H2,1H3,(H2,21,22,24,25,26)
InChIKeyVJNOCBLGWQRURT-UHFFFAOYSA-N
MW523.24 g/mol
LogP2.54
Rot. Bonds6

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

5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1362212) has the molecular formula C19H14IN3O7 and a molecular weight of 523.24 g/mol. Its IUPAC name is 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1362212
Molecular FormulaC19H14IN3O7
Molecular Weight523.24 g/mol
Exact Mass522.99
IUPAC Name5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14IN3O7/c1-29-15-8-11(6-13-17(24)21-19(26)22-18(13)25)7-14(20)16(15)30-9-10-2-4-12(5-3-10)23(27)28/h2-8H,9H2,1H3,(H2,21,22,24,25,26)
InChIKeyVJNOCBLGWQRURT-UHFFFAOYSA-N
XLogP2.54
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.24
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1362212) is 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VJNOCBLGWQRURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14IN3O7/c1-29-15-8-11(6-13-17(24)21-19(26)22-18(13)25)7-14(20)16(15)30-9-10-2-4-12(5-3-10)23(27)28/h2-8H,9H2,1H3,(H2,21,22,24,25,26).
What are the key properties of 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 523.24 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1362212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).