6-(4-chlorophenyl)-6-methyl-1,4-oxazepane

C12H16ClNO — CID 82287712

IUPAC6-(4-chlorophenyl)-6-methyl-1,4-oxazepane
SMILESCC1(c2ccc(Cl)cc2)CNCCOC1
InChIInChI=1S/C12H16ClNO/c1-12(8-14-6-7-15-9-12)10-2-4-11(13)5-3-10/h2-5,14H,6-9H2,1H3
InChIKeyTWJXMILAKGPJKB-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.22
Rot. Bonds1

About 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane

6-(4-chlorophenyl)-6-methyl-1,4-oxazepane (PubChem CID 82287712) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name6-(4-chlorophenyl)-6-methyl-1,4-oxazepane
PubChem CID82287712
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name6-(4-chlorophenyl)-6-methyl-1,4-oxazepane
SMILESCC1(c2ccc(Cl)cc2)CNCCOC1
InChIInChI=1S/C12H16ClNO/c1-12(8-14-6-7-15-9-12)10-2-4-11(13)5-3-10/h2-5,14H,6-9H2,1H3
InChIKeyTWJXMILAKGPJKB-UHFFFAOYSA-N
XLogP2.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane?
The IUPAC name of 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane (CID 82287712) is 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane.
What is the SMILES notation for 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane?
The canonical SMILES for 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane is CC1(c2ccc(Cl)cc2)CNCCOC1.
What is the InChIKey of 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane?
The InChIKey is TWJXMILAKGPJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-12(8-14-6-7-15-9-12)10-2-4-11(13)5-3-10/h2-5,14H,6-9H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane?
6-(4-chlorophenyl)-6-methyl-1,4-oxazepane has a molecular weight of 225.72 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-6-methyl-1,4-oxazepane is sourced from PubChem (CID 82287712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).