4-methyl-3-pyrimidin-2-yloxybenzonitrile

C12H9N3O — CID 70098309

IUPAC4-methyl-3-pyrimidin-2-yloxybenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ncccn1
InChIInChI=1S/C12H9N3O/c1-9-3-4-10(8-13)7-11(9)16-12-14-5-2-6-15-12/h2-7H,1H3
InChIKeySCLRRAQBGZQHGD-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.45
Rot. Bonds2

About 4-methyl-3-pyrimidin-2-yloxybenzonitrile

4-methyl-3-pyrimidin-2-yloxybenzonitrile (PubChem CID 70098309) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-methyl-3-pyrimidin-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-methyl-3-pyrimidin-2-yloxybenzonitrile
PubChem CID70098309
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name4-methyl-3-pyrimidin-2-yloxybenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ncccn1
InChIInChI=1S/C12H9N3O/c1-9-3-4-10(8-13)7-11(9)16-12-14-5-2-6-15-12/h2-7H,1H3
InChIKeySCLRRAQBGZQHGD-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-pyrimidin-2-yloxybenzonitrile?
The IUPAC name of 4-methyl-3-pyrimidin-2-yloxybenzonitrile (CID 70098309) is 4-methyl-3-pyrimidin-2-yloxybenzonitrile.
What is the SMILES notation for 4-methyl-3-pyrimidin-2-yloxybenzonitrile?
The canonical SMILES for 4-methyl-3-pyrimidin-2-yloxybenzonitrile is Cc1ccc(C#N)cc1Oc1ncccn1.
What is the InChIKey of 4-methyl-3-pyrimidin-2-yloxybenzonitrile?
The InChIKey is SCLRRAQBGZQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-9-3-4-10(8-13)7-11(9)16-12-14-5-2-6-15-12/h2-7H,1H3.
What are the key properties of 4-methyl-3-pyrimidin-2-yloxybenzonitrile?
4-methyl-3-pyrimidin-2-yloxybenzonitrile has a molecular weight of 211.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyrimidin-2-yloxybenzonitrile is sourced from PubChem (CID 70098309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).