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

C12H8Cl2N2O4 — CID 3090675

IUPAC5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H8Cl2N2O4/c1-20-9-5(2-6(13)4-8(9)14)3-7-10(17)15-12(19)16-11(7)18/h2-4H,1H3,(H2,15,16,17,18,19)
InChIKeyVHXDBRVOEVVNDJ-UHFFFAOYSA-N
MW315.11 g/mol
LogP1.75
Rot. Bonds2

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

5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3090675) has the molecular formula C12H8Cl2N2O4 and a molecular weight of 315.11 g/mol. Its IUPAC name is 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3090675
Molecular FormulaC12H8Cl2N2O4
Molecular Weight315.11 g/mol
Exact Mass313.99
IUPAC Name5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H8Cl2N2O4/c1-20-9-5(2-6(13)4-8(9)14)3-7-10(17)15-12(19)16-11(7)18/h2-4H,1H3,(H2,15,16,17,18,19)
InChIKeyVHXDBRVOEVVNDJ-UHFFFAOYSA-N
XLogP1.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.11
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 3090675) is 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1c(Cl)cc(Cl)cc1C=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is VHXDBRVOEVVNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O4/c1-20-9-5(2-6(13)4-8(9)14)3-7-10(17)15-12(19)16-11(7)18/h2-4H,1H3,(H2,15,16,17,18,19).
What are the key properties of 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 315.11 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-2-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3090675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).