4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C13H9BrClN3O3 — CID 51300671

IUPAC4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(Br)cc2Cl)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H9BrClN3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(14)5-9(10)15/h3-5H,1-2H3
InChIKeyIYOPUOHGFJYJBH-UHFFFAOYSA-N
MW370.59 g/mol
LogP2.16
Rot. Bonds2

About 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 51300671) has the molecular formula C13H9BrClN3O3 and a molecular weight of 370.59 g/mol. Its IUPAC name is 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID51300671
Molecular FormulaC13H9BrClN3O3
Molecular Weight370.59 g/mol
Exact Mass368.95
IUPAC Name4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCn1c(Oc2ccc(Br)cc2Cl)c(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C13H9BrClN3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(14)5-9(10)15/h3-5H,1-2H3
InChIKeyIYOPUOHGFJYJBH-UHFFFAOYSA-N
XLogP2.16
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.59
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,4-dibromophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 24573477
1,3-dimethyl-2,4-dioxo-6-(2,4,5-trichlorophenoxy)pyrimidine-5-carbonitrile
CID 24587413
4-(2-bromo-4-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 24605051
1,3-dimethyl-4-(4-methyl-2-nitrophenoxy)-2,6-dioxopyrimidine-5-carbonitrile
CID 24605587
1,3-dimethyl-4-[(6-methyl-2-nitro-3-pyridinyl)oxy]-2,6-dioxopyrimidine-5-carbonitrile
CID 24683733
2-bromo-6-(4-bromo-2-chlorophenoxy)benzonitrile
CID 114881579
4-(4-fluoro-3-methylphenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 133376784
dimethyl 5-(5-cyano-1,3-dimethyl-2,6-dioxopyrimidin-4-yl)oxybenzene-1,3-dicarboxylate
CID 24604935
1,3-dimethyl-4-(1-methylpyrazol-4-yl)oxy-2,6-dioxopyrimidine-5-carbonitrile
CID 133487328
6-amino-4-(5-bromo-2-methoxyphenyl)-1-methyl-2-oxopyridine-3-carbonitrile
CID 84609752
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243677
4-(4-bromo-2-chlorophenoxy)-3-fluorobenzonitrile
CID 43657480

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 51300671) is 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is Cn1c(Oc2ccc(Br)cc2Cl)c(C#N)c(=O)n(C)c1=O.
What is the InChIKey of 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is IYOPUOHGFJYJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O3/c1-17-11(19)8(6-16)12(18(2)13(17)20)21-10-4-3-7(14)5-9(10)15/h3-5H,1-2H3.
What are the key properties of 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 370.59 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-chlorophenoxy)-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 51300671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).