1-tert-butyl-2,3-dichloro-5-methoxybenzene

C11H14Cl2O — CID 121288639

IUPAC1-tert-butyl-2,3-dichloro-5-methoxybenzene
SMILESCOc1cc(Cl)c(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C11H14Cl2O/c1-11(2,3)8-5-7(14-4)6-9(12)10(8)13/h5-6H,1-4H3
InChIKeyJAFQAUFHNPRAQU-UHFFFAOYSA-N
MW233.14 g/mol
LogP4.30
Rot. Bonds1

About 1-tert-butyl-2,3-dichloro-5-methoxybenzene

1-tert-butyl-2,3-dichloro-5-methoxybenzene (PubChem CID 121288639) has the molecular formula C11H14Cl2O and a molecular weight of 233.14 g/mol. Its IUPAC name is 1-tert-butyl-2,3-dichloro-5-methoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-2,3-dichloro-5-methoxybenzene
PubChem CID121288639
Molecular FormulaC11H14Cl2O
Molecular Weight233.14 g/mol
Exact Mass232.04
IUPAC Name1-tert-butyl-2,3-dichloro-5-methoxybenzene
SMILESCOc1cc(Cl)c(Cl)c(C(C)(C)C)c1
InChIInChI=1S/C11H14Cl2O/c1-11(2,3)8-5-7(14-4)6-9(12)10(8)13/h5-6H,1-4H3
InChIKeyJAFQAUFHNPRAQU-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3-dichloro-5-methoxybenzene?
The IUPAC name of 1-tert-butyl-2,3-dichloro-5-methoxybenzene (CID 121288639) is 1-tert-butyl-2,3-dichloro-5-methoxybenzene.
What is the SMILES notation for 1-tert-butyl-2,3-dichloro-5-methoxybenzene?
The canonical SMILES for 1-tert-butyl-2,3-dichloro-5-methoxybenzene is COc1cc(Cl)c(Cl)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-2,3-dichloro-5-methoxybenzene?
The InChIKey is JAFQAUFHNPRAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O/c1-11(2,3)8-5-7(14-4)6-9(12)10(8)13/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-2,3-dichloro-5-methoxybenzene?
1-tert-butyl-2,3-dichloro-5-methoxybenzene has a molecular weight of 233.14 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,3-dichloro-5-methoxybenzene is sourced from PubChem (CID 121288639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).