1-(chloromethyl)-3,5-dimethoxybenzene

C9H11ClO2 — CID 2758395

IUPAC1-(chloromethyl)-3,5-dimethoxybenzene
SMILESCOc1cc(CCl)cc(OC)c1
InChIInChI=1S/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
InChIKeyCCAWDIFJOBKBSE-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.44
Rot. Bonds3

About 1-(chloromethyl)-3,5-dimethoxybenzene

1-(chloromethyl)-3,5-dimethoxybenzene (PubChem CID 2758395) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 1-(chloromethyl)-3,5-dimethoxybenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3,5-dimethoxybenzene
PubChem CID2758395
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name1-(chloromethyl)-3,5-dimethoxybenzene
SMILESCOc1cc(CCl)cc(OC)c1
InChIInChI=1S/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
InChIKeyCCAWDIFJOBKBSE-UHFFFAOYSA-N
XLogP2.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(chloromethyl)-3,5-dimethoxybenzene?
The IUPAC name of 1-(chloromethyl)-3,5-dimethoxybenzene (CID 2758395) is 1-(chloromethyl)-3,5-dimethoxybenzene.
What is the SMILES notation for 1-(chloromethyl)-3,5-dimethoxybenzene?
The canonical SMILES for 1-(chloromethyl)-3,5-dimethoxybenzene is COc1cc(CCl)cc(OC)c1.
What is the InChIKey of 1-(chloromethyl)-3,5-dimethoxybenzene?
The InChIKey is CCAWDIFJOBKBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3.
What are the key properties of 1-(chloromethyl)-3,5-dimethoxybenzene?
1-(chloromethyl)-3,5-dimethoxybenzene has a molecular weight of 186.64 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3,5-dimethoxybenzene is sourced from PubChem (CID 2758395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).