2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile

C12H9N3O2 — CID 164616959

IUPAC2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile
SMILESCOc1ccc(-c2nccc(=O)[nH]2)cc1C#N
InChIInChI=1S/C12H9N3O2/c1-17-10-3-2-8(6-9(10)7-13)12-14-5-4-11(16)15-12/h2-6H,1H3,(H,14,15,16)
InChIKeyADVUPIZMCWEGTD-UHFFFAOYSA-N
MW227.22 g/mol
LogP1.32
Rot. Bonds2

About 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile

2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile (PubChem CID 164616959) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile
PubChem CID164616959
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile
SMILESCOc1ccc(-c2nccc(=O)[nH]2)cc1C#N
InChIInChI=1S/C12H9N3O2/c1-17-10-3-2-8(6-9(10)7-13)12-14-5-4-11(16)15-12/h2-6H,1H3,(H,14,15,16)
InChIKeyADVUPIZMCWEGTD-UHFFFAOYSA-N
XLogP1.32
TPSA78.77 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 ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile?
The IUPAC name of 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile (CID 164616959) is 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile.
What is the SMILES notation for 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile?
The canonical SMILES for 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile is COc1ccc(-c2nccc(=O)[nH]2)cc1C#N.
What is the InChIKey of 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile?
The InChIKey is ADVUPIZMCWEGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-17-10-3-2-8(6-9(10)7-13)12-14-5-4-11(16)15-12/h2-6H,1H3,(H,14,15,16).
What are the key properties of 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile?
2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile has a molecular weight of 227.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(6-oxo-1H-pyrimidin-2-yl)benzonitrile is sourced from PubChem (CID 164616959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).