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

C11H9ClN2O3 — CID 6501558

IUPAC1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl
InChIInChI=1S/C11H9ClN2O3/c1-6-2-3-7(4-8(6)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyQTHIFVZRAUUFBW-UHFFFAOYSA-N
MW252.66 g/mol
LogP1.62
Rot. Bonds1

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

1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 6501558) has the molecular formula C11H9ClN2O3 and a molecular weight of 252.66 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID6501558
Molecular FormulaC11H9ClN2O3
Molecular Weight252.66 g/mol
Exact Mass252.03
IUPAC Name1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl
InChIInChI=1S/C11H9ClN2O3/c1-6-2-3-7(4-8(6)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKeyQTHIFVZRAUUFBW-UHFFFAOYSA-N
XLogP1.62
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.66
LogP ≤ 51.62
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-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 6501558) is 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1ccc(N2C(=O)CC(=O)NC2=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QTHIFVZRAUUFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3/c1-6-2-3-7(4-8(6)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione?
1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 252.66 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6501558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).