1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione

C11H8ClFN2O3 — CID 114250791

IUPAC1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)C(F)C2=O)c1Cl
InChIInChI=1S/C11H8ClFN2O3/c1-5-3-2-4-6(7(5)12)15-10(17)8(13)9(16)14-11(15)18/h2-4,8H,1H3,(H,14,16,18)
InChIKeyUMSJPNNKCFFMHK-UHFFFAOYSA-N
MW270.65 g/mol
LogP1.57
Rot. Bonds1

About 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione

1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione (PubChem CID 114250791) has the molecular formula C11H8ClFN2O3 and a molecular weight of 270.65 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione
PubChem CID114250791
Molecular FormulaC11H8ClFN2O3
Molecular Weight270.65 g/mol
Exact Mass270.02
IUPAC Name1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)C(F)C2=O)c1Cl
InChIInChI=1S/C11H8ClFN2O3/c1-5-3-2-4-6(7(5)12)15-10(17)8(13)9(16)14-11(15)18/h2-4,8H,1H3,(H,14,16,18)
InChIKeyUMSJPNNKCFFMHK-UHFFFAOYSA-N
XLogP1.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.65
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione (CID 114250791) is 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)C(F)C2=O)c1Cl.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
The InChIKey is UMSJPNNKCFFMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O3/c1-5-3-2-4-6(7(5)12)15-10(17)8(13)9(16)14-11(15)18/h2-4,8H,1H3,(H,14,16,18).
What are the key properties of 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione?
1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione has a molecular weight of 270.65 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)-5-fluoro-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114250791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).