3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

C12H8ClN3O2 — CID 66423584

IUPAC3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H8ClN3O2/c13-10-7-16(12(18)15-11(10)17)6-9-3-1-2-8(4-9)5-14/h1-4,7H,6H2,(H,15,17,18)
InChIKeyOYSQGAXTHLMYNF-UHFFFAOYSA-N
MW261.67 g/mol
LogP1.11
Rot. Bonds2

About 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 66423584) has the molecular formula C12H8ClN3O2 and a molecular weight of 261.67 g/mol. Its IUPAC name is 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID66423584
Molecular FormulaC12H8ClN3O2
Molecular Weight261.67 g/mol
Exact Mass261.03
IUPAC Name3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(Cl)c(=O)[nH]c2=O)c1
InChIInChI=1S/C12H8ClN3O2/c13-10-7-16(12(18)15-11(10)17)6-9-3-1-2-8(4-9)5-14/h1-4,7H,6H2,(H,15,17,18)
InChIKeyOYSQGAXTHLMYNF-UHFFFAOYSA-N
XLogP1.11
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 66423584) is 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2cc(Cl)c(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is OYSQGAXTHLMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2/c13-10-7-16(12(18)15-11(10)17)6-9-3-1-2-8(4-9)5-14/h1-4,7H,6H2,(H,15,17,18).
What are the key properties of 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 261.67 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 66423584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).