6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one

C10H12N2O6 — CID 155249779

IUPAC6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(OO)cc2[C@@H](O)CNO)N1
InChIInChI=1S/C10H12N2O6/c13-8(3-11-15)6-1-5(18-16)2-7-10(6)17-4-9(14)12-7/h1-2,8,11,13,15-16H,3-4H2,(H,12,14)/t8-/m0/s1
InChIKeyOGHQPXDISRIBEA-QMMMGPOBSA-N
MW256.21 g/mol
LogP-0.12
Rot. Bonds4

About 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one

6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 155249779) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID155249779
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cc(OO)cc2[C@@H](O)CNO)N1
InChIInChI=1S/C10H12N2O6/c13-8(3-11-15)6-1-5(18-16)2-7-10(6)17-4-9(14)12-7/h1-2,8,11,13,15-16H,3-4H2,(H,12,14)/t8-/m0/s1
InChIKeyOGHQPXDISRIBEA-QMMMGPOBSA-N
XLogP-0.12
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

8-[2-[[1-(3,5-dimethylphenyl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 22063449
8-[1-hydroxy-2-[[2-methyl-1-(2,4,6-trimethylphenyl)propan-2-yl]amino]ethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 66726158
8-[2-[[1-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-1-hydroxyethyl]-6-phenylmethoxy-4H-1,4-benzoxazin-3-one
CID 174839832
6-hydroxy-8-[1-hydroxy-2-[[1-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one;methanesulfonic acid
CID 11533341
8-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 118692879
4-[4-[3-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]butan-2-yl]phenoxy]butanoic acid
CID 137446050
8-[2-[[1-[(2,4-dichlorophenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-6-hydroxy-4H-1,4-benzoxazin-3-one
CID 59789251
4-[4-[2-[[2-hydroxy-2-(6-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-2-methylpropyl]phenoxy]butanoic acid
CID 11626717
carbanide;6-hydroxy-8-[1-hydroxy-5-(4-methoxyphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 160512996
methyl 2-hydroxy-2-(3-oxo-4H-1,4-benzoxazin-8-yl)acetate
CID 117346035
8-[(1S)-5-(4-ethoxyphenyl)-1-hydroxy-4,4-dimethylpentyl]-6-hydroxy-4H-1,4-benzoxazin-3-one;methane
CID 160630942
6-hydroxy-8-[1-hydroxy-5-(4-hydroxy-2,6-dimethylphenyl)-4,4-dimethylpentyl]-4H-1,4-benzoxazin-3-one
CID 58081386

Frequently Asked Questions

What is the IUPAC name of 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one (CID 155249779) is 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cc(OO)cc2[C@@H](O)CNO)N1.
What is the InChIKey of 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OGHQPXDISRIBEA-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12N2O6/c13-8(3-11-15)6-1-5(18-16)2-7-10(6)17-4-9(14)12-7/h1-2,8,11,13,15-16H,3-4H2,(H,12,14)/t8-/m0/s1.
What are the key properties of 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one?
6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 256.21 g/mol, XLogP of -0.12, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroperoxy-8-[(1R)-1-hydroxy-2-(hydroxyamino)ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 155249779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).