2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol

C12H17N2O6- — CID 163171285

IUPAC2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol
SMILESCc1ccc(NC2OCC(O)C(O)C2O)cc1N([O-])O
InChIInChI=1S/C12H17N2O6/c1-6-2-3-7(4-8(6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-18H,5H2,1H3/q-1
InChIKeyDGHRWRQDIXLDSG-UHFFFAOYSA-N
MW285.28 g/mol
LogP-0.46
Rot. Bonds3

About 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol

2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol (PubChem CID 163171285) has the molecular formula C12H17N2O6- and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol
PubChem CID163171285
Molecular FormulaC12H17N2O6-
Molecular Weight285.28 g/mol
Exact Mass285.11
IUPAC Name2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol
SMILESCc1ccc(NC2OCC(O)C(O)C2O)cc1N([O-])O
InChIInChI=1S/C12H17N2O6/c1-6-2-3-7(4-8(6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-18H,5H2,1H3/q-1
InChIKeyDGHRWRQDIXLDSG-UHFFFAOYSA-N
XLogP-0.46
TPSA128.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5R)-2-[3-[hydroxy(oxido)amino]anilino]oxane-3,4,5-triol
CID 163181390
2-(hydroxymethyl)-5-[3-[hydroxy(oxido)amino]-4-methylanilino]oxolan-3-ol
CID 163137734
(2R,3S,4R,5R)-2-(4-hydroxyanilino)oxane-3,4,5-triol
CID 7452610
(3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 22887314
4-[[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonamide
CID 131843395
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
2-nitro-4-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]benzenesulfonic acid
CID 42533832
(2R,3S,4R,5R)-2-[2-[(3,4-dimethylphenyl)diazenyl]-4,5-dimethylanilino]oxane-3,4,5-triol
CID 40533213
N-[4-acetamido-3-[[(2R,3R,4R,5R)-3,4,5-trihydroxyoxan-2-yl]amino]phenyl]acetamide
CID 7122436
(2R,3S,4S,5S)-2-(3,4-dimethylanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7295984
(2S,3S,4R,5R,6R)-2-methyl-6-[4-methyl-3-[[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]anilino]oxane-3,4,5-triol
CID 162885608

Frequently Asked Questions

What is the IUPAC name of 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol?
The IUPAC name of 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol (CID 163171285) is 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol.
What is the SMILES notation for 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol?
The canonical SMILES for 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol is Cc1ccc(NC2OCC(O)C(O)C2O)cc1N([O-])O.
What is the InChIKey of 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol?
The InChIKey is DGHRWRQDIXLDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O6/c1-6-2-3-7(4-8(6)14(18)19)13-12-11(17)10(16)9(15)5-20-12/h2-4,9-13,15-18H,5H2,1H3/q-1.
What are the key properties of 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol?
2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol has a molecular weight of 285.28 g/mol, XLogP of -0.46, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[hydroxy(oxido)amino]-4-methylanilino]oxane-3,4,5-triol is sourced from PubChem (CID 163171285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).