6-bromo-4-fluoro-2,3-dimethoxybenzonitrile

C9H7BrFNO2 — CID 117403749

IUPAC6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
SMILESCOc1c(F)cc(Br)c(C#N)c1OC
InChIInChI=1S/C9H7BrFNO2/c1-13-8-5(4-12)6(10)3-7(11)9(8)14-2/h3H,1-2H3
InChIKeyAICJXTHQEFIQFO-UHFFFAOYSA-N
MW260.06 g/mol
LogP2.48
Rot. Bonds2

About 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile

6-bromo-4-fluoro-2,3-dimethoxybenzonitrile (PubChem CID 117403749) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile.

Molecular Properties

Compound Name6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
PubChem CID117403749
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name6-bromo-4-fluoro-2,3-dimethoxybenzonitrile
SMILESCOc1c(F)cc(Br)c(C#N)c1OC
InChIInChI=1S/C9H7BrFNO2/c1-13-8-5(4-12)6(10)3-7(11)9(8)14-2/h3H,1-2H3
InChIKeyAICJXTHQEFIQFO-UHFFFAOYSA-N
XLogP2.48
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
N-[(6-bromo-4-fluoro-2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 117449341
5-bromo-1,3-difluoro-2-methoxybenzene
CID 2773287
5-bromo-2,3-dimethoxy-6-methylbenzonitrile
CID 117393170
3-bromo-2,5-difluoro-6-hydroxybenzonitrile
CID 117339712
2,4-dibromo-6-fluoro-3-methylbenzonitrile
CID 177254799
5-bromo-1,3-difluoro-2-methoxybenzene;ethane
CID 144516394
3-fluoro-2-hydroxy-5,6-dimethoxybenzonitrile
CID 117286568
4-fluoro-2-methoxybenzene-1,3-dicarbonitrile
CID 118901962
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
4-(3-bromo-5-fluoro-4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588855

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile?
The IUPAC name of 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile (CID 117403749) is 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile.
What is the SMILES notation for 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile?
The canonical SMILES for 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile is COc1c(F)cc(Br)c(C#N)c1OC.
What is the InChIKey of 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile?
The InChIKey is AICJXTHQEFIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c1-13-8-5(4-12)6(10)3-7(11)9(8)14-2/h3H,1-2H3.
What are the key properties of 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile?
6-bromo-4-fluoro-2,3-dimethoxybenzonitrile has a molecular weight of 260.06 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-fluoro-2,3-dimethoxybenzonitrile is sourced from PubChem (CID 117403749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).