1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C12H8BrN3O3 — CID 79874877

IUPAC1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(Br)cc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H8BrN3O3/c1-19-10-3-2-8(13)4-9(10)16-6-7(5-14)11(17)15-12(16)18/h2-4,6H,1H3,(H,15,17,18)
InChIKeyCRKHQMMNVCEQII-UHFFFAOYSA-N
MW322.12 g/mol
LogP1.17
Rot. Bonds2

About 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79874877) has the molecular formula C12H8BrN3O3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79874877
Molecular FormulaC12H8BrN3O3
Molecular Weight322.12 g/mol
Exact Mass320.97
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(Br)cc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H8BrN3O3/c1-19-10-3-2-8(13)4-9(10)16-6-7(5-14)11(17)15-12(16)18/h2-4,6H,1H3,(H,15,17,18)
InChIKeyCRKHQMMNVCEQII-UHFFFAOYSA-N
XLogP1.17
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 79874877) is 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(Br)cc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is CRKHQMMNVCEQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3/c1-19-10-3-2-8(13)4-9(10)16-6-7(5-14)11(17)15-12(16)18/h2-4,6H,1H3,(H,15,17,18).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 322.12 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79874877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).