spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol

C13H17NO2 — CID 115097986

IUPACspiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
SMILESOc1cccc2c1NCC1(CCCCC1)O2
InChIInChI=1S/C13H17NO2/c15-10-5-4-6-11-12(10)14-9-13(16-11)7-2-1-3-8-13/h4-6,14-15H,1-3,7-9H2
InChIKeyZVGDBTLTJDYQNW-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.90
Rot. Bonds

About spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol

spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol (PubChem CID 115097986) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol.

Molecular Properties

Compound Namespiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
PubChem CID115097986
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namespiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol
SMILESOc1cccc2c1NCC1(CCCCC1)O2
InChIInChI=1S/C13H17NO2/c15-10-5-4-6-11-12(10)14-9-13(16-11)7-2-1-3-8-13/h4-6,14-15H,1-3,7-9H2
InChIKeyZVGDBTLTJDYQNW-UHFFFAOYSA-N
XLogP2.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol?
The IUPAC name of spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol (CID 115097986) is spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol.
What is the SMILES notation for spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol?
The canonical SMILES for spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol is Oc1cccc2c1NCC1(CCCCC1)O2.
What is the InChIKey of spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol?
The InChIKey is ZVGDBTLTJDYQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-10-5-4-6-11-12(10)14-9-13(16-11)7-2-1-3-8-13/h4-6,14-15H,1-3,7-9H2.
What are the key properties of spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol?
spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol has a molecular weight of 219.28 g/mol, XLogP of 2.90, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[3,4-dihydro-1,4-benzoxazine-2,1'-cyclohexane]-5-ol is sourced from PubChem (CID 115097986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).