3-(2-methoxypropan-2-yl)benzonitrile

C11H13NO — CID 89355982

IUPAC3-(2-methoxypropan-2-yl)benzonitrile
SMILESCOC(C)(C)c1cccc(C#N)c1
InChIInChI=1S/C11H13NO/c1-11(2,13-3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3
InChIKeyKNMUASBSOBCFPW-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.44
Rot. Bonds2

About 3-(2-methoxypropan-2-yl)benzonitrile

3-(2-methoxypropan-2-yl)benzonitrile (PubChem CID 89355982) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 3-(2-methoxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-methoxypropan-2-yl)benzonitrile
PubChem CID89355982
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name3-(2-methoxypropan-2-yl)benzonitrile
SMILESCOC(C)(C)c1cccc(C#N)c1
InChIInChI=1S/C11H13NO/c1-11(2,13-3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3
InChIKeyKNMUASBSOBCFPW-UHFFFAOYSA-N
XLogP2.44
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-sulfanylpropan-2-yl)benzonitrile
CID 91874176
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3-(3-methylpenta-1,4-dien-3-yl)benzonitrile
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2-(3-cyanophenyl)-2-methylpropanoic acid
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2-(3-cyanophenyl)propan-2-ylphosphonic acid
CID 22677001
3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-methoxyundecan-2-yl)benzonitrile
CID 156765174
2-[3-(2-cyanatopropan-2-yl)phenyl]propan-2-yl cyanate
CID 22146451
2-(3-cyanophenyl)-2-methylbutanoyl chloride
CID 117047850
3-[1-(4-fluorophenyl)-1-hydroxyethyl]benzonitrile
CID 115481471
3-[1-(2,4-dimethoxyphenyl)-1-hydroxyethyl]benzonitrile
CID 115481315
3-[1-(2,5-dimethylphenyl)-1-hydroxyethyl]benzonitrile
CID 115481441
9-(3-tert-butylphenyl)carbazole-2-carbonitrile
CID 164818616

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxypropan-2-yl)benzonitrile?
The IUPAC name of 3-(2-methoxypropan-2-yl)benzonitrile (CID 89355982) is 3-(2-methoxypropan-2-yl)benzonitrile.
What is the SMILES notation for 3-(2-methoxypropan-2-yl)benzonitrile?
The canonical SMILES for 3-(2-methoxypropan-2-yl)benzonitrile is COC(C)(C)c1cccc(C#N)c1.
What is the InChIKey of 3-(2-methoxypropan-2-yl)benzonitrile?
The InChIKey is KNMUASBSOBCFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-11(2,13-3)10-6-4-5-9(7-10)8-12/h4-7H,1-3H3.
What are the key properties of 3-(2-methoxypropan-2-yl)benzonitrile?
3-(2-methoxypropan-2-yl)benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxypropan-2-yl)benzonitrile is sourced from PubChem (CID 89355982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).