7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one

C13H14ClNO3 — CID 73440590

IUPAC7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
SMILESO=C1NCC2(CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO3/c14-9-1-2-11-10(7-9)12(16)15-8-13(18-11)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyWJMORFRJPNYTKY-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.01
Rot. Bonds

About 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one

7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one (PubChem CID 73440590) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one.

Molecular Properties

Compound Name7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
PubChem CID73440590
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one
SMILESO=C1NCC2(CCOCC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO3/c14-9-1-2-11-10(7-9)12(16)15-8-13(18-11)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16)
InChIKeyWJMORFRJPNYTKY-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
The IUPAC name of 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one (CID 73440590) is 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one.
What is the SMILES notation for 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
The canonical SMILES for 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one is O=C1NCC2(CCOCC2)Oc2ccc(Cl)cc21.
What is the InChIKey of 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
The InChIKey is WJMORFRJPNYTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-9-1-2-11-10(7-9)12(16)15-8-13(18-11)3-5-17-6-4-13/h1-2,7H,3-6,8H2,(H,15,16).
What are the key properties of 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one?
7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one has a molecular weight of 267.71 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorospiro[3,4-dihydro-1,4-benzoxazepine-2,4'-oxane]-5-one is sourced from PubChem (CID 73440590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).