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

C12H13BrN2O3 — CID 79777179

IUPAC1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
SMILESCOc1ccc(N2CC(C)C(=O)NC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O3/c1-7-6-15(12(17)14-11(7)16)8-3-4-10(18-2)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,16,17)
InChIKeyNOZIHYGLVFUXQK-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.15
Rot. Bonds2

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

1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione (PubChem CID 79777179) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
PubChem CID79777179
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
SMILESCOc1ccc(N2CC(C)C(=O)NC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O3/c1-7-6-15(12(17)14-11(7)16)8-3-4-10(18-2)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,16,17)
InChIKeyNOZIHYGLVFUXQK-UHFFFAOYSA-N
XLogP2.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromonaphthalen-2-yl)-5-methyl-1,3-diazinane-2,4-dione
CID 81259683
1-(3-bromo-4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 112598045
(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
CID 850225
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
1-[4-(diethylamino)phenyl]-5-methyl-1,3-diazinane-2,4-dione
CID 79777756
1-(4-bromo-2-fluorophenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79777988
1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818
4-(3-bromo-4-methoxyphenyl)piperidine-2,6-dione
CID 63156689
1-(3-chloro-4-methoxyphenyl)imidazolidine-2,4-dione
CID 112724158
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
(3R)-5-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 95784104
5-bromo-1-(3,5-dibromo-4-hydroxyphenyl)-1,3-diazinane-2,4-dione
CID 634957

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione (CID 79777179) is 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione is COc1ccc(N2CC(C)C(=O)NC2=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione?
The InChIKey is NOZIHYGLVFUXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-7-6-15(12(17)14-11(7)16)8-3-4-10(18-2)9(13)5-8/h3-5,7H,6H2,1-2H3,(H,14,16,17).
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione?
1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione has a molecular weight of 313.15 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 79777179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).