2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile

C11H12BrNO3 — CID 84813475

IUPAC2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(Br)c(CC#N)c(OC)c1OC
InChIInChI=1S/C11H12BrNO3/c1-14-9-6-8(12)7(4-5-13)10(15-2)11(9)16-3/h6H,4H2,1-3H3
InChIKeyWSSNGUINCGDZQH-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.54
Rot. Bonds4

About 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile

2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile (PubChem CID 84813475) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
PubChem CID84813475
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(Br)c(CC#N)c(OC)c1OC
InChIInChI=1S/C11H12BrNO3/c1-14-9-6-8(12)7(4-5-13)10(15-2)11(9)16-3/h6H,4H2,1-3H3
InChIKeyWSSNGUINCGDZQH-UHFFFAOYSA-N
XLogP2.54
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromo-6-methoxy-4-methylphenyl)acetonitrile
CID 84800310
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-(2-chloro-3,5,6-trimethoxyphenyl)acetonitrile
CID 117356095
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
2-(5-bromo-2,3-dimethoxyphenyl)acetonitrile
CID 10400157
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
2-(4-iodo-2,6-dimethoxyphenyl)acetonitrile
CID 119002608
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile (CID 84813475) is 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile is COc1cc(Br)c(CC#N)c(OC)c1OC.
What is the InChIKey of 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile?
The InChIKey is WSSNGUINCGDZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-14-9-6-8(12)7(4-5-13)10(15-2)11(9)16-3/h6H,4H2,1-3H3.
What are the key properties of 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile?
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile has a molecular weight of 286.12 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 84813475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).