5-methoxy-2-pyrimidin-2-ylbenzonitrile

C12H9N3O — CID 121010677

IUPAC5-methoxy-2-pyrimidin-2-ylbenzonitrile
SMILESCOc1ccc(-c2ncccn2)c(C#N)c1
InChIInChI=1S/C12H9N3O/c1-16-10-3-4-11(9(7-10)8-13)12-14-5-2-6-15-12/h2-7H,1H3
InChIKeyZUISAHXURRDQEW-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.02
Rot. Bonds2

About 5-methoxy-2-pyrimidin-2-ylbenzonitrile

5-methoxy-2-pyrimidin-2-ylbenzonitrile (PubChem CID 121010677) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-methoxy-2-pyrimidin-2-ylbenzonitrile.

Molecular Properties

Compound Name5-methoxy-2-pyrimidin-2-ylbenzonitrile
PubChem CID121010677
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name5-methoxy-2-pyrimidin-2-ylbenzonitrile
SMILESCOc1ccc(-c2ncccn2)c(C#N)c1
InChIInChI=1S/C12H9N3O/c1-16-10-3-4-11(9(7-10)8-13)12-14-5-2-6-15-12/h2-7H,1H3
InChIKeyZUISAHXURRDQEW-UHFFFAOYSA-N
XLogP2.02
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-pyrimidin-2-ylbenzonitrile?
The IUPAC name of 5-methoxy-2-pyrimidin-2-ylbenzonitrile (CID 121010677) is 5-methoxy-2-pyrimidin-2-ylbenzonitrile.
What is the SMILES notation for 5-methoxy-2-pyrimidin-2-ylbenzonitrile?
The canonical SMILES for 5-methoxy-2-pyrimidin-2-ylbenzonitrile is COc1ccc(-c2ncccn2)c(C#N)c1.
What is the InChIKey of 5-methoxy-2-pyrimidin-2-ylbenzonitrile?
The InChIKey is ZUISAHXURRDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-16-10-3-4-11(9(7-10)8-13)12-14-5-2-6-15-12/h2-7H,1H3.
What are the key properties of 5-methoxy-2-pyrimidin-2-ylbenzonitrile?
5-methoxy-2-pyrimidin-2-ylbenzonitrile has a molecular weight of 211.22 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-pyrimidin-2-ylbenzonitrile is sourced from PubChem (CID 121010677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).