1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione

C12H13BrN2O2 — CID 76875677

IUPAC1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(Cc2cccc(Br)c2)C(=O)NC1=O
InChIInChI=1S/C12H13BrN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,16,17)
InChIKeyCPCKTEKPFZCYPG-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.14
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione

1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 76875677) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
PubChem CID76875677
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Name1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
SMILESCC1CN(Cc2cccc(Br)c2)C(=O)NC1=O
InChIInChI=1S/C12H13BrN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,16,17)
InChIKeyCPCKTEKPFZCYPG-UHFFFAOYSA-N
XLogP2.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione (CID 76875677) is 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione is CC1CN(Cc2cccc(Br)c2)C(=O)NC1=O.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is CPCKTEKPFZCYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-8-6-15(12(17)14-11(8)16)7-9-3-2-4-10(13)5-9/h2-5,8H,6-7H2,1H3,(H,14,16,17).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione?
1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 297.15 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 76875677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).