6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride

C11H14Cl3NO2 — CID 66975325

IUPAC6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride
SMILESCl.OC1(c2ccc(Cl)c(Cl)c2)CNCCOC1
InChIInChI=1S/C11H13Cl2NO2.ClH/c12-9-2-1-8(5-10(9)13)11(15)6-14-3-4-16-7-11;/h1-2,5,14-15H,3-4,6-7H2;1H
InChIKeyXQUIKTJNTFGEBU-UHFFFAOYSA-N
MW298.60 g/mol
LogP2.22
Rot. Bonds1

About 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride

6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride (PubChem CID 66975325) has the molecular formula C11H14Cl3NO2 and a molecular weight of 298.60 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride
PubChem CID66975325
Molecular FormulaC11H14Cl3NO2
Molecular Weight298.60 g/mol
Exact Mass297.01
IUPAC Name6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride
SMILESCl.OC1(c2ccc(Cl)c(Cl)c2)CNCCOC1
InChIInChI=1S/C11H13Cl2NO2.ClH/c12-9-2-1-8(5-10(9)13)11(15)6-14-3-4-16-7-11;/h1-2,5,14-15H,3-4,6-7H2;1H
InChIKeyXQUIKTJNTFGEBU-UHFFFAOYSA-N
XLogP2.22
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.60
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride?
The IUPAC name of 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride (CID 66975325) is 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride?
The canonical SMILES for 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride is Cl.OC1(c2ccc(Cl)c(Cl)c2)CNCCOC1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride?
The InChIKey is XQUIKTJNTFGEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO2.ClH/c12-9-2-1-8(5-10(9)13)11(15)6-14-3-4-16-7-11;/h1-2,5,14-15H,3-4,6-7H2;1H.
What are the key properties of 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride?
6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride has a molecular weight of 298.60 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-1,4-oxazepan-6-ol;hydrochloride is sourced from PubChem (CID 66975325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).