1-benzyl-2,4-dioxopyrimidine-5-carbonitrile

C12H9N3O2 — CID 2823137

IUPAC1-benzyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)
InChIKeyCWPWTXZTZCRWLW-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.46
Rot. Bonds2

About 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile

1-benzyl-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 2823137) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-benzyl-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID2823137
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-benzyl-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17)
InChIKeyCWPWTXZTZCRWLW-UHFFFAOYSA-N
XLogP0.46
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile (CID 2823137) is 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cn(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is CWPWTXZTZCRWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-6-10-8-15(12(17)14-11(10)16)7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H,14,16,17).
What are the key properties of 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile?
1-benzyl-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 227.22 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2823137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).