2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile

C11H11BrClNO — CID 84814483

IUPAC2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(Br)c(Cl)cc1C(C)(C)C#N
InChIInChI=1S/C11H11BrClNO/c1-11(2,6-14)7-4-9(13)8(12)5-10(7)15-3/h4-5H,1-3H3
InChIKeyAJCTWHZJJSJCPM-UHFFFAOYSA-N
MW288.57 g/mol
LogP3.91
Rot. Bonds2

About 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile

2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile (PubChem CID 84814483) has the molecular formula C11H11BrClNO and a molecular weight of 288.57 g/mol. Its IUPAC name is 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile
PubChem CID84814483
Molecular FormulaC11H11BrClNO
Molecular Weight288.57 g/mol
Exact Mass286.97
IUPAC Name2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile
SMILESCOc1cc(Br)c(Cl)cc1C(C)(C)C#N
InChIInChI=1S/C11H11BrClNO/c1-11(2,6-14)7-4-9(13)8(12)5-10(7)15-3/h4-5H,1-3H3
InChIKeyAJCTWHZJJSJCPM-UHFFFAOYSA-N
XLogP3.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.57
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-5-fluoro-2-methoxyphenyl)-2-methylpropanenitrile
CID 84809487
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
2-(3-bromo-5-chloro-2,4-dimethylphenyl)-2-methylpropanenitrile
CID 84813865
2-(3-chloro-4-methoxyphenyl)-2-methylpropanenitrile
CID 82077904
5-bromo-4-chloro-2-methoxyaniline
CID 75537158
2-(2-chloro-3-fluoro-5-methoxyphenyl)-2-methylpropanenitrile
CID 84791704
2-(2-bromo-6-hydroxy-3-methoxyphenyl)-2-methylpropanenitrile
CID 84808818
1-tert-butyl-5-chloro-4-fluoro-2-methoxybenzene
CID 177095864
2-(4-chloro-2,5-difluorophenyl)-2-methylpropanenitrile
CID 84784282
2-(4-chloro-5-fluoro-2-methylphenyl)-2-methylpropanenitrile
CID 84782008
2-bromo-5-chloro-4-methoxyphenol
CID 84700319
2-(2-bromo-4,5-dimethoxyphenyl)propan-2-amine
CID 117437704

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
The IUPAC name of 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile (CID 84814483) is 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
The canonical SMILES for 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile is COc1cc(Br)c(Cl)cc1C(C)(C)C#N.
What is the InChIKey of 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
The InChIKey is AJCTWHZJJSJCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO/c1-11(2,6-14)7-4-9(13)8(12)5-10(7)15-3/h4-5H,1-3H3.
What are the key properties of 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile?
2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile has a molecular weight of 288.57 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-chloro-2-methoxyphenyl)-2-methylpropanenitrile is sourced from PubChem (CID 84814483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).