4-bromo-2-methoxy-6-methylbenzonitrile

C9H8BrNO — CID 45480384

IUPAC4-bromo-2-methoxy-6-methylbenzonitrile
SMILESCOc1cc(Br)cc(C)c1C#N
InChIInChI=1S/C9H8BrNO/c1-6-3-7(10)4-9(12-2)8(6)5-11/h3-4H,1-2H3
InChIKeyPHLGGJVINWUJRP-UHFFFAOYSA-N
MW226.07 g/mol
LogP2.64
Rot. Bonds1

About 4-bromo-2-methoxy-6-methylbenzonitrile

4-bromo-2-methoxy-6-methylbenzonitrile (PubChem CID 45480384) has the molecular formula C9H8BrNO and a molecular weight of 226.07 g/mol. Its IUPAC name is 4-bromo-2-methoxy-6-methylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-methoxy-6-methylbenzonitrile
PubChem CID45480384
Molecular FormulaC9H8BrNO
Molecular Weight226.07 g/mol
Exact Mass224.98
IUPAC Name4-bromo-2-methoxy-6-methylbenzonitrile
SMILESCOc1cc(Br)cc(C)c1C#N
InChIInChI=1S/C9H8BrNO/c1-6-3-7(10)4-9(12-2)8(6)5-11/h3-4H,1-2H3
InChIKeyPHLGGJVINWUJRP-UHFFFAOYSA-N
XLogP2.64
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.07
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-6-methylbenzonitrile?
The IUPAC name of 4-bromo-2-methoxy-6-methylbenzonitrile (CID 45480384) is 4-bromo-2-methoxy-6-methylbenzonitrile.
What is the SMILES notation for 4-bromo-2-methoxy-6-methylbenzonitrile?
The canonical SMILES for 4-bromo-2-methoxy-6-methylbenzonitrile is COc1cc(Br)cc(C)c1C#N.
What is the InChIKey of 4-bromo-2-methoxy-6-methylbenzonitrile?
The InChIKey is PHLGGJVINWUJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO/c1-6-3-7(10)4-9(12-2)8(6)5-11/h3-4H,1-2H3.
What are the key properties of 4-bromo-2-methoxy-6-methylbenzonitrile?
4-bromo-2-methoxy-6-methylbenzonitrile has a molecular weight of 226.07 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-6-methylbenzonitrile is sourced from PubChem (CID 45480384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).