1,3-bis(chloromethyl)-2,5-dimethoxybenzene

C10H12Cl2O2 — CID 44629789

IUPAC1,3-bis(chloromethyl)-2,5-dimethoxybenzene
SMILESCOc1cc(CCl)c(OC)c(CCl)c1
InChIInChI=1S/C10H12Cl2O2/c1-13-9-3-7(5-11)10(14-2)8(4-9)6-12/h3-4H,5-6H2,1-2H3
InChIKeyYMYUSUWLRACOTR-UHFFFAOYSA-N
MW235.11 g/mol
LogP3.18
Rot. Bonds4

About 1,3-bis(chloromethyl)-2,5-dimethoxybenzene

1,3-bis(chloromethyl)-2,5-dimethoxybenzene (PubChem CID 44629789) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is 1,3-bis(chloromethyl)-2,5-dimethoxybenzene.

Molecular Properties

Compound Name1,3-bis(chloromethyl)-2,5-dimethoxybenzene
PubChem CID44629789
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Name1,3-bis(chloromethyl)-2,5-dimethoxybenzene
SMILESCOc1cc(CCl)c(OC)c(CCl)c1
InChIInChI=1S/C10H12Cl2O2/c1-13-9-3-7(5-11)10(14-2)8(4-9)6-12/h3-4H,5-6H2,1-2H3
InChIKeyYMYUSUWLRACOTR-UHFFFAOYSA-N
XLogP3.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 53.18
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 1,3-bis(chloromethyl)-2,5-dimethoxybenzene?
The IUPAC name of 1,3-bis(chloromethyl)-2,5-dimethoxybenzene (CID 44629789) is 1,3-bis(chloromethyl)-2,5-dimethoxybenzene.
What is the SMILES notation for 1,3-bis(chloromethyl)-2,5-dimethoxybenzene?
The canonical SMILES for 1,3-bis(chloromethyl)-2,5-dimethoxybenzene is COc1cc(CCl)c(OC)c(CCl)c1.
What is the InChIKey of 1,3-bis(chloromethyl)-2,5-dimethoxybenzene?
The InChIKey is YMYUSUWLRACOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-13-9-3-7(5-11)10(14-2)8(4-9)6-12/h3-4H,5-6H2,1-2H3.
What are the key properties of 1,3-bis(chloromethyl)-2,5-dimethoxybenzene?
1,3-bis(chloromethyl)-2,5-dimethoxybenzene has a molecular weight of 235.11 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(chloromethyl)-2,5-dimethoxybenzene is sourced from PubChem (CID 44629789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).