6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane

C12H15Cl2NO — CID 82301345

IUPAC6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane
SMILESClc1ccc(CC2CNCCOC2)cc1Cl
InChIInChI=1S/C12H15Cl2NO/c13-11-2-1-9(6-12(11)14)5-10-7-15-3-4-16-8-10/h1-2,6,10,15H,3-5,7-8H2
InChIKeyJDENOINIFNDZNC-UHFFFAOYSA-N
MW260.16 g/mol
LogP2.77
Rot. Bonds2

About 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane

6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane (PubChem CID 82301345) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane
PubChem CID82301345
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane
SMILESClc1ccc(CC2CNCCOC2)cc1Cl
InChIInChI=1S/C12H15Cl2NO/c13-11-2-1-9(6-12(11)14)5-10-7-15-3-4-16-8-10/h1-2,6,10,15H,3-5,7-8H2
InChIKeyJDENOINIFNDZNC-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane (CID 82301345) is 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane is Clc1ccc(CC2CNCCOC2)cc1Cl.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane?
The InChIKey is JDENOINIFNDZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c13-11-2-1-9(6-12(11)14)5-10-7-15-3-4-16-8-10/h1-2,6,10,15H,3-5,7-8H2.
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane?
6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane has a molecular weight of 260.16 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-1,4-oxazepane is sourced from PubChem (CID 82301345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).