8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one

C14H16ClNO2 — CID 115099852

IUPAC8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2ccc(Cl)cc2OCC12CCCCC2
InChIInChI=1S/C14H16ClNO2/c15-10-4-5-11-12(8-10)18-9-14(13(17)16-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyAORGVBTYQIQAGO-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.62
Rot. Bonds

About 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one

8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one (PubChem CID 115099852) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
PubChem CID115099852
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
SMILESO=C1Nc2ccc(Cl)cc2OCC12CCCCC2
InChIInChI=1S/C14H16ClNO2/c15-10-4-5-11-12(8-10)18-9-14(13(17)16-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,16,17)
InChIKeyAORGVBTYQIQAGO-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
The IUPAC name of 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one (CID 115099852) is 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one.
What is the SMILES notation for 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
The canonical SMILES for 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one is O=C1Nc2ccc(Cl)cc2OCC12CCCCC2.
What is the InChIKey of 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
The InChIKey is AORGVBTYQIQAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c15-10-4-5-11-12(8-10)18-9-14(13(17)16-11)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9H2,(H,16,17).
What are the key properties of 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one?
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one has a molecular weight of 265.74 g/mol, XLogP of 3.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one is sourced from PubChem (CID 115099852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).