4-bromo-5-chloro-2-methoxybenzonitrile

C8H5BrClNO — CID 50879210

IUPAC4-bromo-5-chloro-2-methoxybenzonitrile
SMILESCOc1cc(Br)c(Cl)cc1C#N
InChIInChI=1S/C8H5BrClNO/c1-12-8-3-6(9)7(10)2-5(8)4-11/h2-3H,1H3
InChIKeySWJSYMRZULXNOG-UHFFFAOYSA-N
MW246.49 g/mol
LogP2.98
Rot. Bonds1

About 4-bromo-5-chloro-2-methoxybenzonitrile

4-bromo-5-chloro-2-methoxybenzonitrile (PubChem CID 50879210) has the molecular formula C8H5BrClNO and a molecular weight of 246.49 g/mol. Its IUPAC name is 4-bromo-5-chloro-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-bromo-5-chloro-2-methoxybenzonitrile
PubChem CID50879210
Molecular FormulaC8H5BrClNO
Molecular Weight246.49 g/mol
Exact Mass244.92
IUPAC Name4-bromo-5-chloro-2-methoxybenzonitrile
SMILESCOc1cc(Br)c(Cl)cc1C#N
InChIInChI=1S/C8H5BrClNO/c1-12-8-3-6(9)7(10)2-5(8)4-11/h2-3H,1H3
InChIKeySWJSYMRZULXNOG-UHFFFAOYSA-N
XLogP2.98
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-chloro-2-methoxybenzonitrile?
The IUPAC name of 4-bromo-5-chloro-2-methoxybenzonitrile (CID 50879210) is 4-bromo-5-chloro-2-methoxybenzonitrile.
What is the SMILES notation for 4-bromo-5-chloro-2-methoxybenzonitrile?
The canonical SMILES for 4-bromo-5-chloro-2-methoxybenzonitrile is COc1cc(Br)c(Cl)cc1C#N.
What is the InChIKey of 4-bromo-5-chloro-2-methoxybenzonitrile?
The InChIKey is SWJSYMRZULXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrClNO/c1-12-8-3-6(9)7(10)2-5(8)4-11/h2-3H,1H3.
What are the key properties of 4-bromo-5-chloro-2-methoxybenzonitrile?
4-bromo-5-chloro-2-methoxybenzonitrile has a molecular weight of 246.49 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-chloro-2-methoxybenzonitrile is sourced from PubChem (CID 50879210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).