2-(1-methoxy-2-methylpropan-2-yl)benzonitrile

C12H15NO — CID 115110865

IUPAC2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
SMILESCOCC(C)(C)c1ccccc1C#N
InChIInChI=1S/C12H15NO/c1-12(2,9-14-3)11-7-5-4-6-10(11)8-13/h4-7H,9H2,1-3H3
InChIKeyAPTLEMPGXJTNST-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.48
Rot. Bonds3

About 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile

2-(1-methoxy-2-methylpropan-2-yl)benzonitrile (PubChem CID 115110865) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
PubChem CID115110865
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
SMILESCOCC(C)(C)c1ccccc1C#N
InChIInChI=1S/C12H15NO/c1-12(2,9-14-3)11-7-5-4-6-10(11)8-13/h4-7H,9H2,1-3H3
InChIKeyAPTLEMPGXJTNST-UHFFFAOYSA-N
XLogP2.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 68719325
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3-tert-butyl-2-methoxybenzonitrile
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2-[1,1,2,2-tetrachloro-2-(2-cyanophenyl)ethyl]benzonitrile
CID 11726603
2-(2-cyano-1-phenylpropan-2-yl)benzonitrile
CID 117048187
ethyl 2-(2-cyanophenyl)-2-methylbutanoate
CID 117047728
2-[2-(1-methoxy-2-methylpropan-2-yl)phenyl]-N-methylethanamine
CID 117108057
2-(methoxymethoxy)benzonitrile
CID 10352018
1-[2-(1-methoxy-2-methylpropan-2-yl)phenyl]cyclopentan-1-amine
CID 117112781
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
CID 79680313
2-[(2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 29001545
2-[dichloro-[dichloro-(2-cyanophenyl)methyl]sulfanylmethyl]benzonitrile
CID 140973291

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?
The IUPAC name of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile (CID 115110865) is 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile.
What is the SMILES notation for 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?
The canonical SMILES for 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile is COCC(C)(C)c1ccccc1C#N.
What is the InChIKey of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?
The InChIKey is APTLEMPGXJTNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-12(2,9-14-3)11-7-5-4-6-10(11)8-13/h4-7H,9H2,1-3H3.
What are the key properties of 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile?
2-(1-methoxy-2-methylpropan-2-yl)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-methylpropan-2-yl)benzonitrile is sourced from PubChem (CID 115110865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).