1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione

C17H9Cl2IN2O3 — CID 5039347

IUPAC1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cccc(I)c1
InChIInChI=1S/C17H9Cl2IN2O3/c18-13-5-4-11(8-14(13)19)22-16(24)12(15(23)21-17(22)25)7-9-2-1-3-10(20)6-9/h1-8H,(H,21,23,25)
InChIKeyCGXAQPQAVVHVKF-UHFFFAOYSA-N
MW487.08 g/mol
LogP4.26
Rot. Bonds2

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

1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 5039347) has the molecular formula C17H9Cl2IN2O3 and a molecular weight of 487.08 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID5039347
Molecular FormulaC17H9Cl2IN2O3
Molecular Weight487.08 g/mol
Exact Mass485.90
IUPAC Name1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cccc(I)c1
InChIInChI=1S/C17H9Cl2IN2O3/c18-13-5-4-11(8-14(13)19)22-16(24)12(15(23)21-17(22)25)7-9-2-1-3-10(20)6-9/h1-8H,(H,21,23,25)
InChIKeyCGXAQPQAVVHVKF-UHFFFAOYSA-N
XLogP4.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.08
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(5Z)-5-[(3,4-dichlorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248696
(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2286920
(5Z)-1-(3,4-dichlorophenyl)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2179048
(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857272
(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864396
5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6614257
2-[2,6-dichloro-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 126070238
(5Z)-1-(3,4-dimethylphenyl)-5-[(3-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 880655
[2-bromo-4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] benzenesulfonate
CID 126074761
[4-[(E)-[1-(3,4-dichlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
CID 126072070
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5350564
(5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132679858

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 5039347) is 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1cccc(I)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CGXAQPQAVVHVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2IN2O3/c18-13-5-4-11(8-14(13)19)22-16(24)12(15(23)21-17(22)25)7-9-2-1-3-10(20)6-9/h1-8H,(H,21,23,25).
What are the key properties of 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 487.08 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 5039347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).