3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile

C12H14BrNO — CID 65379304

IUPAC3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(Br)c(CC(C)(C)C#N)c1
InChIInChI=1S/C12H14BrNO/c1-12(2,8-14)7-9-6-10(15-3)4-5-11(9)13/h4-6H,7H2,1-3H3
InChIKeyAMTJDZACSAJNFE-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.55
Rot. Bonds3

About 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile

3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile (PubChem CID 65379304) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
PubChem CID65379304
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile
SMILESCOc1ccc(Br)c(CC(C)(C)C#N)c1
InChIInChI=1S/C12H14BrNO/c1-12(2,8-14)7-9-6-10(15-3)4-5-11(9)13/h4-6H,7H2,1-3H3
InChIKeyAMTJDZACSAJNFE-UHFFFAOYSA-N
XLogP3.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-5-methoxyphenyl)-3-methoxy-2,3-dimethylbutan-2-ol
CID 114228340
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutanoic acid
CID 65322994
3-[(2-bromo-5-methoxyphenyl)methyl]pentan-3-ol
CID 65327602
2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbutan-1-ol
CID 66057917
2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640559
2-[(2-bromo-5-methoxyphenyl)methyl]-2-ethylbutan-1-ol
CID 66060635
N-[2-[(2-bromo-5-methoxyphenyl)methyl]-2-methylbut-3-enyl]cyclopropanamine
CID 102641215
3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-N-ethyl-2-methylpropan-1-amine
CID 83149504
1-(2-bromo-5-methoxyphenyl)-2-(4-fluorophenyl)propan-2-amine
CID 65327715
1-bromo-2-[2-(chloromethyl)-3,3-dimethylbutyl]-4-methoxybenzene
CID 83139272
N-[3-(2-bromo-5-methoxyphenyl)-2-cyclopropyl-2-methylpropyl]cyclopropanamine
CID 83159794
1-(2-bromo-5-methoxyphenyl)-2-(3-bromophenyl)propan-2-ol
CID 65327501

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile (CID 65379304) is 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile is COc1ccc(Br)c(CC(C)(C)C#N)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile?
The InChIKey is AMTJDZACSAJNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-12(2,8-14)7-9-6-10(15-3)4-5-11(9)13/h4-6H,7H2,1-3H3.
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile?
3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile has a molecular weight of 268.15 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 65379304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).