2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol

C13H18N2O6 — CID 2848761

IUPAC2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
SMILESCc1cc([N+](=O)[O-])ccc1NC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C13H18N2O6/c1-6-5-8(15(19)20)3-4-9(6)14-13-12(18)11(17)10(16)7(2)21-13/h3-5,7,10-14,16-18H,1-2H3
InChIKeySMOCAIOGNVIDED-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.14
Rot. Bonds3

About 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol

2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol (PubChem CID 2848761) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
PubChem CID2848761
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
SMILESCc1cc([N+](=O)[O-])ccc1NC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C13H18N2O6/c1-6-5-8(15(19)20)3-4-9(6)14-13-12(18)11(17)10(16)7(2)21-13/h3-5,7,10-14,16-18H,1-2H3
InChIKeySMOCAIOGNVIDED-UHFFFAOYSA-N
XLogP0.14
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7441601
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209508
(2R,3S,4S,5S,6R)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209507
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
(2R,3S,4R,5R)-2-(2-methyl-5-nitroanilino)oxane-3,4,5-triol
CID 7065168
2-(2-methyl-4-nitroanilino)cyclohexan-1-ol
CID 62359446
(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
(2R,3S,4R,5S)-2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 22524556
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
N-(3,5-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 64750773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol (CID 2848761) is 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol is Cc1cc([N+](=O)[O-])ccc1NC1OC(C)C(O)C(O)C1O.
What is the InChIKey of 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol?
The InChIKey is SMOCAIOGNVIDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-6-5-8(15(19)20)3-4-9(6)14-13-12(18)11(17)10(16)7(2)21-13/h3-5,7,10-14,16-18H,1-2H3.
What are the key properties of 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol?
2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol has a molecular weight of 298.30 g/mol, XLogP of 0.14, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 2848761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).