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

C12H9N3O2 — CID 43120908

IUPAC3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C12H9N3O2/c13-7-9-2-1-3-10(6-9)8-15-5-4-11(16)14-12(15)17/h1-6H,8H2,(H,14,16,17)
InChIKeyYWIOQQGDSUNKRC-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.46
Rot. Bonds2

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

3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 43120908) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID43120908
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc(=O)[nH]c2=O)c1
InChIInChI=1S/C12H9N3O2/c13-7-9-2-1-3-10(6-9)8-15-5-4-11(16)14-12(15)17/h1-6H,8H2,(H,14,16,17)
InChIKeyYWIOQQGDSUNKRC-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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Related Compounds

3-[3-[(2,4-dioxopyrimidin-1-yl)methyl]benzoyl]benzonitrile
CID 132967067
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584
1-[(3-cyanophenyl)methyl]-2-oxopyridine-3-carbonitrile
CID 103893869
4-[(2,4-dioxopyrimidin-1-yl)methyl]-3-fluorobenzonitrile
CID 43120911
3-[[2-(aminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66407949
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66402324
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
1-[(3-cyanophenyl)methyl]indole-4-carbonitrile
CID 107918998
3-[(6-methylindol-1-yl)methyl]benzonitrile
CID 116546598
1-[(3-cyanophenyl)methyl]-2-propan-2-ylpyrrole-3-carboxylic acid
CID 84756083
3-[[6-(hydroxymethyl)indol-1-yl]methyl]benzonitrile
CID 102913186

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile (CID 43120908) is 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is N#Cc1cccc(Cn2ccc(=O)[nH]c2=O)c1.
What is the InChIKey of 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is YWIOQQGDSUNKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c13-7-9-2-1-3-10(6-9)8-15-5-4-11(16)14-12(15)17/h1-6H,8H2,(H,14,16,17).
What are the key properties of 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile?
3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile 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 3-[(2,4-dioxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 43120908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).