3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol

C9H11NO2 — CID 12000271

IUPAC3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
SMILESOCc1ccc2c(c1)NCCO2
InChIInChI=1S/C9H11NO2/c11-6-7-1-2-9-8(5-7)10-3-4-12-9/h1-2,5,10-11H,3-4,6H2
InChIKeyCEGQHVBQSZACAR-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.98
Rot. Bonds1

About 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol

3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol (PubChem CID 12000271) 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-6-ylmethanol.

Molecular Properties

Compound Name3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
PubChem CID12000271
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
SMILESOCc1ccc2c(c1)NCCO2
InChIInChI=1S/C9H11NO2/c11-6-7-1-2-9-8(5-7)10-3-4-12-9/h1-2,5,10-11H,3-4,6H2
InChIKeyCEGQHVBQSZACAR-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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Related Compounds

7-(hydroxymethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526353
2-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl-ethylamino]ethanol
CID 82071470
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-N-methylaniline
CID 28720339
1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-ylamino]propan-2-ol
CID 82261379
2,8,17-trioxa-5,11,14-triazabicyclo[16.4.0]docosa-1(18),19,21-trien-21-ylmethanol
CID 131990896
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]-2-methylpropan-1-ol
CID 82261365
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 82261463
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82261464
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
CID 82261323
N-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]-N-ethylaniline
CID 82071668
2-(cyclohexen-1-yl)-N-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]ethanamine
CID 82261489

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol?
The IUPAC name of 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol (CID 12000271) is 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol.
What is the SMILES notation for 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol?
The canonical SMILES for 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol is OCc1ccc2c(c1)NCCO2.
What is the InChIKey of 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol?
The InChIKey is CEGQHVBQSZACAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c11-6-7-1-2-9-8(5-7)10-3-4-12-9/h1-2,5,10-11H,3-4,6H2.
What are the key properties of 3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol?
3,4-dihydro-2H-1,4-benzoxazin-6-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-6-ylmethanol is sourced from PubChem (CID 12000271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).