1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene

C9H10BrClO — CID 22965884

IUPAC1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene
SMILESCOc1cc(C)c(Cl)c(CBr)c1
InChIInChI=1S/C9H10BrClO/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3
InChIKeySACJHMMQAUVZGO-UHFFFAOYSA-N
MW249.53 g/mol
LogP3.55
Rot. Bonds2

About 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene

1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene (PubChem CID 22965884) has the molecular formula C9H10BrClO and a molecular weight of 249.53 g/mol. Its IUPAC name is 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene
PubChem CID22965884
Molecular FormulaC9H10BrClO
Molecular Weight249.53 g/mol
Exact Mass247.96
IUPAC Name1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene
SMILESCOc1cc(C)c(Cl)c(CBr)c1
InChIInChI=1S/C9H10BrClO/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3
InChIKeySACJHMMQAUVZGO-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene?
The IUPAC name of 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene (CID 22965884) is 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene is COc1cc(C)c(Cl)c(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene?
The InChIKey is SACJHMMQAUVZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClO/c1-6-3-8(12-2)4-7(5-10)9(6)11/h3-4H,5H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene?
1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene has a molecular weight of 249.53 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-chloro-5-methoxy-3-methylbenzene is sourced from PubChem (CID 22965884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).