4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one

C10H12N2O3 — CID 117246887

IUPAC4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
SMILESNC1CCOc2cc(O)ccc2NC1=O
InChIInChI=1S/C10H12N2O3/c11-7-3-4-15-9-5-6(13)1-2-8(9)12-10(7)14/h1-2,5,7,13H,3-4,11H2,(H,12,14)
InChIKeyGTZYAUUICYELOL-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.44
Rot. Bonds

About 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one

4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one (PubChem CID 117246887) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one.

Molecular Properties

Compound Name4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
PubChem CID117246887
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
SMILESNC1CCOc2cc(O)ccc2NC1=O
InChIInChI=1S/C10H12N2O3/c11-7-3-4-15-9-5-6(13)1-2-8(9)12-10(7)14/h1-2,5,7,13H,3-4,11H2,(H,12,14)
InChIKeyGTZYAUUICYELOL-UHFFFAOYSA-N
XLogP0.44
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
CID 117246884
(4S)-4-amino-3,4-dihydro-2H-chromen-7-ol;hydrochloride
CID 171252096
(3R)-3-amino-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 86339030
(3R)-3-amino-8-bromo-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 131093686
4-(hydroxymethyl)-3,4-dihydro-2H-chromen-7-ol
CID 105438603
2-amino-2,3-dihydro-1,3-benzoxazol-6-ol
CID 135257276
4-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-6-ol
CID 105460519
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
8-hydroxy-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 59403478
2'-amino-5-hydroxyspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 84719468
4-hydroxy-5-[(4R)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-3H-1,3-oxazol-2-one
CID 91586862
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 58990541

Frequently Asked Questions

What is the IUPAC name of 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
The IUPAC name of 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one (CID 117246887) is 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one.
What is the SMILES notation for 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
The canonical SMILES for 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one is NC1CCOc2cc(O)ccc2NC1=O.
What is the InChIKey of 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
The InChIKey is GTZYAUUICYELOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c11-7-3-4-15-9-5-6(13)1-2-8(9)12-10(7)14/h1-2,5,7,13H,3-4,11H2,(H,12,14).
What are the key properties of 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one?
4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one has a molecular weight of 208.22 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-9-hydroxy-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one is sourced from PubChem (CID 117246887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).