3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile

C11H7N3O — CID 106514390

IUPAC3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2cnc[nH]c2=O)c1
InChIInChI=1S/C11H7N3O/c12-5-8-2-1-3-9(4-8)10-6-13-7-14-11(10)15/h1-4,6-7H,(H,13,14,15)
InChIKeyQFQZWCODQOJREG-UHFFFAOYSA-N
MW197.20 g/mol
LogP1.31
Rot. Bonds1

About 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile

3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile (PubChem CID 106514390) has the molecular formula C11H7N3O and a molecular weight of 197.20 g/mol. Its IUPAC name is 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
PubChem CID106514390
Molecular FormulaC11H7N3O
Molecular Weight197.20 g/mol
Exact Mass197.06
IUPAC Name3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile
SMILESN#Cc1cccc(-c2cnc[nH]c2=O)c1
InChIInChI=1S/C11H7N3O/c12-5-8-2-1-3-9(4-8)10-6-13-7-14-11(10)15/h1-4,6-7H,(H,13,14,15)
InChIKeyQFQZWCODQOJREG-UHFFFAOYSA-N
XLogP1.31
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.20
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-acetylphenyl)-1H-pyrimidin-6-one
CID 122200465
3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
N-(3-cyanophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 110864862
3-(3,5-difluoro-4-pyridinyl)benzonitrile
CID 142452389
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
3-(3-formyl-4-pyridinyl)benzonitrile
CID 59205208
5-(4-bromophenyl)-1H-pyrimidin-6-one
CID 106517913
3-(3-nitro-4-pyridinyl)benzonitrile
CID 131871869
3-(5-formyl-3-pyridinyl)benzonitrile
CID 24729804
3-(5,6-diphenylpyrazin-2-yl)benzonitrile
CID 66672885
5-(2,3-dichlorophenyl)-1H-pyrimidin-6-one
CID 103695282
4-[2-(3-cyanophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587631

Frequently Asked Questions

What is the IUPAC name of 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile?
The IUPAC name of 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile (CID 106514390) is 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile.
What is the SMILES notation for 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile?
The canonical SMILES for 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile is N#Cc1cccc(-c2cnc[nH]c2=O)c1.
What is the InChIKey of 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile?
The InChIKey is QFQZWCODQOJREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O/c12-5-8-2-1-3-9(4-8)10-6-13-7-14-11(10)15/h1-4,6-7H,(H,13,14,15).
What are the key properties of 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile?
3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile has a molecular weight of 197.20 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-oxo-1H-pyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 106514390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).