4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one

C12H13Cl2NO2 — CID 72847717

IUPAC4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c13-10-2-1-9(7-11(10)14)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2
InChIKeyLFTMTZGLOHRHRA-UHFFFAOYSA-N
MW274.15 g/mol
LogP2.74
Rot. Bonds2

About 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one

4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one (PubChem CID 72847717) has the molecular formula C12H13Cl2NO2 and a molecular weight of 274.15 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one
PubChem CID72847717
Molecular FormulaC12H13Cl2NO2
Molecular Weight274.15 g/mol
Exact Mass273.03
IUPAC Name4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO2/c13-10-2-1-9(7-11(10)14)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2
InChIKeyLFTMTZGLOHRHRA-UHFFFAOYSA-N
XLogP2.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.15
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one (CID 72847717) is 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one is O=C1CCOCCN1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one?
The InChIKey is LFTMTZGLOHRHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO2/c13-10-2-1-9(7-11(10)14)8-15-4-6-17-5-3-12(15)16/h1-2,7H,3-6,8H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one?
4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one has a molecular weight of 274.15 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 72847717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).