(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol

C14H20N2O6 — CID 7441601

IUPAC(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
SMILESCc1cc(N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H20N2O6/c1-6-4-9(10(16(20)21)5-7(6)2)15-14-13(19)12(18)11(17)8(3)22-14/h4-5,8,11-15,17-19H,1-3H3/t8-,11+,12+,13-,14-/m0/s1
InChIKeyMEJQLABEQDUQTJ-DITHVHIGSA-N
MW312.32 g/mol
LogP0.45
Rot. Bonds3

About (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol (PubChem CID 7441601) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
PubChem CID7441601
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
SMILESCc1cc(N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C14H20N2O6/c1-6-4-9(10(16(20)21)5-7(6)2)15-14-13(19)12(18)11(17)8(3)22-14/h4-5,8,11-15,17-19H,1-3H3/t8-,11+,12+,13-,14-/m0/s1
InChIKeyMEJQLABEQDUQTJ-DITHVHIGSA-N
XLogP0.45
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 50.45
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

(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
2-nitro-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124209
2-nitro-4-[[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoate
CID 7124211
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
N-(4,5-dimethyl-2-nitrophenyl)-5-methylthiolan-3-amine
CID 79949135
(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767305
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol (CID 7441601) is (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol is Cc1cc(N[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c([N+](=O)[O-])cc1C.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The InChIKey is MEJQLABEQDUQTJ-DITHVHIGSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-6-4-9(10(16(20)21)5-7(6)2)15-14-13(19)12(18)11(17)8(3)22-14/h4-5,8,11-15,17-19H,1-3H3/t8-,11+,12+,13-,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol has a molecular weight of 312.32 g/mol, XLogP of 0.45, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 7441601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).