3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol

C9H11NO2 — CID 69398299

IUPAC3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol
SMILESOCc1cccc2c1NCCO2
InChIInChI=1S/C9H11NO2/c11-6-7-2-1-3-8-9(7)10-4-5-12-8/h1-3,10-11H,4-6H2
InChIKeyPFNAQMAQQWVXIJ-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.98
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol

3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol (PubChem CID 69398299) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol
PubChem CID69398299
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol
SMILESOCc1cccc2c1NCCO2
InChIInChI=1S/C9H11NO2/c11-6-7-2-1-3-8-9(7)10-4-5-12-8/h1-3,10-11H,4-6H2
InChIKeyPFNAQMAQQWVXIJ-UHFFFAOYSA-N
XLogP0.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol (CID 69398299) is 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol is OCc1cccc2c1NCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol?
The InChIKey is PFNAQMAQQWVXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-6-7-2-1-3-8-9(7)10-4-5-12-8/h1-3,10-11H,4-6H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol?
3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol has a molecular weight of 165.19 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,4-benzoxazin-5-ylmethanol is sourced from PubChem (CID 69398299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).