2-methyl-4-pyrimidin-2-yloxybenzonitrile

C12H9N3O — CID 70098326

IUPAC2-methyl-4-pyrimidin-2-yloxybenzonitrile
SMILESCc1cc(Oc2ncccn2)ccc1C#N
InChIInChI=1S/C12H9N3O/c1-9-7-11(4-3-10(9)8-13)16-12-14-5-2-6-15-12/h2-7H,1H3
InChIKeyVNRJWAHCNBSNBI-UHFFFAOYSA-N
MW211.22 g/mol
LogP2.45
Rot. Bonds2

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

2-methyl-4-pyrimidin-2-yloxybenzonitrile (PubChem CID 70098326) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-4-pyrimidin-2-yloxybenzonitrile.

Molecular Properties

Compound Name2-methyl-4-pyrimidin-2-yloxybenzonitrile
PubChem CID70098326
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name2-methyl-4-pyrimidin-2-yloxybenzonitrile
SMILESCc1cc(Oc2ncccn2)ccc1C#N
InChIInChI=1S/C12H9N3O/c1-9-7-11(4-3-10(9)8-13)16-12-14-5-2-6-15-12/h2-7H,1H3
InChIKeyVNRJWAHCNBSNBI-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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Related Compounds

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4-(4-amino-3-methylphenoxy)-2-methylbenzonitrile
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4-(3-amino-4-methylphenoxy)-2-methylbenzonitrile
CID 114252551
4-(3-cyano-5-methoxyphenoxy)-2-methylbenzonitrile
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2-methyl-4-(2-methylsulfanylphenoxy)benzonitrile
CID 81282036
4-(2,5-dimethylpyrazol-3-yl)oxy-2-methylbenzonitrile
CID 81346145
4-(3-amino-2-methylphenoxy)-2-methylbenzonitrile
CID 81279070
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
2-methyl-4-(2-methylpropoxy)benzonitrile
CID 80502714
4-(2-tert-butyl-5-methylphenoxy)-2-methylbenzonitrile
CID 81273121
2-methyl-4-(2-methyl-5-nitrophenoxy)benzonitrile
CID 81282527
2-(4-methoxy-2-methylphenyl)pyridine-3-carbonitrile
CID 70343483

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-pyrimidin-2-yloxybenzonitrile?
The IUPAC name of 2-methyl-4-pyrimidin-2-yloxybenzonitrile (CID 70098326) is 2-methyl-4-pyrimidin-2-yloxybenzonitrile.
What is the SMILES notation for 2-methyl-4-pyrimidin-2-yloxybenzonitrile?
The canonical SMILES for 2-methyl-4-pyrimidin-2-yloxybenzonitrile is Cc1cc(Oc2ncccn2)ccc1C#N.
What is the InChIKey of 2-methyl-4-pyrimidin-2-yloxybenzonitrile?
The InChIKey is VNRJWAHCNBSNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c1-9-7-11(4-3-10(9)8-13)16-12-14-5-2-6-15-12/h2-7H,1H3.
What are the key properties of 2-methyl-4-pyrimidin-2-yloxybenzonitrile?
2-methyl-4-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 2-methyl-4-pyrimidin-2-yloxybenzonitrile is sourced from PubChem (CID 70098326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).