1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione

C11H11BrN2O2 — CID 79777830

IUPAC1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
SMILESCc1ccc(Br)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C11H11BrN2O2/c1-7-2-3-8(12)6-9(7)14-5-4-10(15)13-11(14)16/h2-3,6H,4-5H2,1H3,(H,13,15,16)
InChIKeyMRUNQNLOXNMCKM-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.20
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione

1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione (PubChem CID 79777830) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
PubChem CID79777830
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione
SMILESCc1ccc(Br)cc1N1CCC(=O)NC1=O
InChIInChI=1S/C11H11BrN2O2/c1-7-2-3-8(12)6-9(7)14-5-4-10(15)13-11(14)16/h2-3,6H,4-5H2,1H3,(H,13,15,16)
InChIKeyMRUNQNLOXNMCKM-UHFFFAOYSA-N
XLogP2.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione (CID 79777830) is 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione is Cc1ccc(Br)cc1N1CCC(=O)NC1=O.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione?
The InChIKey is MRUNQNLOXNMCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2/c1-7-2-3-8(12)6-9(7)14-5-4-10(15)13-11(14)16/h2-3,6H,4-5H2,1H3,(H,13,15,16).
What are the key properties of 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione?
1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione has a molecular weight of 283.12 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 79777830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).