2-bromo-5-(methoxymethyl)benzonitrile

C9H8BrNO — CID 90155911

IUPAC2-bromo-5-(methoxymethyl)benzonitrile
SMILESCOCc1ccc(Br)c(C#N)c1
InChIInChI=1S/C9H8BrNO/c1-12-6-7-2-3-9(10)8(4-7)5-11/h2-4H,6H2,1H3
InChIKeyXXJVKULKCYSWMG-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.47
Rot. Bonds2

About 2-bromo-5-(methoxymethyl)benzonitrile

2-bromo-5-(methoxymethyl)benzonitrile (PubChem CID 90155911) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 2-bromo-5-(methoxymethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(methoxymethyl)benzonitrile
PubChem CID90155911
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name2-bromo-5-(methoxymethyl)benzonitrile
SMILESCOCc1ccc(Br)c(C#N)c1
InChIInChI=1S/C9H8BrNO/c1-12-6-7-2-3-9(10)8(4-7)5-11/h2-4H,6H2,1H3
InChIKeyXXJVKULKCYSWMG-UHFFFAOYSA-N
XLogP2.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-5-(methoxymethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methoxymethyl)benzonitrile?
The IUPAC name of 2-bromo-5-(methoxymethyl)benzonitrile (CID 90155911) is 2-bromo-5-(methoxymethyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(methoxymethyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(methoxymethyl)benzonitrile is COCc1ccc(Br)c(C#N)c1.
What is the InChIKey of 2-bromo-5-(methoxymethyl)benzonitrile?
The InChIKey is XXJVKULKCYSWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-12-6-7-2-3-9(10)8(4-7)5-11/h2-4H,6H2,1H3.
What are the key properties of 2-bromo-5-(methoxymethyl)benzonitrile?
2-bromo-5-(methoxymethyl)benzonitrile has a molecular weight of 226.07 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methoxymethyl)benzonitrile is sourced from PubChem (CID 90155911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).