2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene

C8H7Cl2IO — CID 171003114

IUPAC2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene
SMILESCOc1cc(I)c(Cl)c(CCl)c1
InChIInChI=1S/C8H7Cl2IO/c1-12-6-2-5(4-9)8(10)7(11)3-6/h2-3H,4H2,1H3
InChIKeyYTEYRHAHSRUETQ-UHFFFAOYSA-N
MW316.95 g/mol
LogP3.69
Rot. Bonds2

About 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene

2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene (PubChem CID 171003114) has the molecular formula C8H7Cl2IO and a molecular weight of 316.95 g/mol. Its IUPAC name is 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene.

Molecular Properties

Compound Name2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene
PubChem CID171003114
Molecular FormulaC8H7Cl2IO
Molecular Weight316.95 g/mol
Exact Mass315.89
IUPAC Name2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene
SMILESCOc1cc(I)c(Cl)c(CCl)c1
InChIInChI=1S/C8H7Cl2IO/c1-12-6-2-5(4-9)8(10)7(11)3-6/h2-3H,4H2,1H3
InChIKeyYTEYRHAHSRUETQ-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.95
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene?
The IUPAC name of 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene (CID 171003114) is 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene.
What is the SMILES notation for 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene?
The canonical SMILES for 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene is COc1cc(I)c(Cl)c(CCl)c1.
What is the InChIKey of 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene?
The InChIKey is YTEYRHAHSRUETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2IO/c1-12-6-2-5(4-9)8(10)7(11)3-6/h2-3H,4H2,1H3.
What are the key properties of 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene?
2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene has a molecular weight of 316.95 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(chloromethyl)-3-iodo-5-methoxybenzene is sourced from PubChem (CID 171003114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).