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

C12H9N3O3 — CID 608339

IUPAC1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H9N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
InChIKeyIUHGJPXHOBKFCM-UHFFFAOYSA-N
MW243.22 g/mol
LogP0.41
Rot. Bonds2

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

1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 608339) has the molecular formula C12H9N3O3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID608339
Molecular FormulaC12H9N3O3
Molecular Weight243.22 g/mol
Exact Mass243.06
IUPAC Name1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H9N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
InChIKeyIUHGJPXHOBKFCM-UHFFFAOYSA-N
XLogP0.41
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 608339) is 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is COc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is IUHGJPXHOBKFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O3/c1-18-10-4-2-9(3-5-10)15-7-8(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17).
What are the key properties of 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 243.22 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 608339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).