spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one

C13H15NO2 — CID 652743

IUPACspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C13H15NO2/c15-12-10-6-2-3-7-11(10)16-13(14-12)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
InChIKeyGMKQOWMDPZAYKG-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.47
Rot. Bonds

About spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one

spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one (PubChem CID 652743) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Namespiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
PubChem CID652743
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namespiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESO=C1NC2(CCCCC2)Oc2ccccc21
InChIInChI=1S/C13H15NO2/c15-12-10-6-2-3-7-11(10)16-13(14-12)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
InChIKeyGMKQOWMDPZAYKG-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The IUPAC name of spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one (CID 652743) is spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The canonical SMILES for spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one is O=C1NC2(CCCCC2)Oc2ccccc21.
What is the InChIKey of spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The InChIKey is GMKQOWMDPZAYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-10-6-2-3-7-11(10)16-13(14-12)8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15).
What are the key properties of spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one has a molecular weight of 217.27 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 652743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).