2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile

C11H12BrNO — CID 84804582

IUPAC2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
SMILESCOc1c(C)c(Br)cc(C)c1CC#N
InChIInChI=1S/C11H12BrNO/c1-7-6-10(12)8(2)11(14-3)9(7)4-5-13/h6H,4H2,1-3H3
InChIKeyXOCHXSBGSCLKIT-UHFFFAOYSA-N
MW254.13 g/mol
LogP3.14
Rot. Bonds2

About 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile

2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile (PubChem CID 84804582) has the molecular formula C11H12BrNO and a molecular weight of 254.13 g/mol. Its IUPAC name is 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
PubChem CID84804582
Molecular FormulaC11H12BrNO
Molecular Weight254.13 g/mol
Exact Mass253.01
IUPAC Name2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
SMILESCOc1c(C)c(Br)cc(C)c1CC#N
InChIInChI=1S/C11H12BrNO/c1-7-6-10(12)8(2)11(14-3)9(7)4-5-13/h6H,4H2,1-3H3
InChIKeyXOCHXSBGSCLKIT-UHFFFAOYSA-N
XLogP3.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
2-(5-bromo-2-hydroxy-3,6-dimethylphenyl)acetonitrile
CID 84800308
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84781042
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)acetonitrile
CID 84780993
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)acetonitrile
CID 117302279
1-bromo-4-chloro-3-methoxy-2,5-dimethylbenzene
CID 84803778

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile (CID 84804582) is 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile is COc1c(C)c(Br)cc(C)c1CC#N.
What is the InChIKey of 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile?
The InChIKey is XOCHXSBGSCLKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO/c1-7-6-10(12)8(2)11(14-3)9(7)4-5-13/h6H,4H2,1-3H3.
What are the key properties of 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile?
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile has a molecular weight of 254.13 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile is sourced from PubChem (CID 84804582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).