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

C12H15ClN2O6 — CID 7209508

IUPAC(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Nc2ccc(Cl)cc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15ClN2O6/c1-5-9(16)10(17)11(18)12(21-5)14-7-3-2-6(13)4-8(7)15(19)20/h2-5,9-12,14,16-18H,1H3/t5-,9+,10-,11-,12+/m0/s1
InChIKeyMZGWUMLEARWVSJ-VVBYJNJRSA-N
MW318.71 g/mol
LogP0.49
Rot. Bonds3

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

(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol (PubChem CID 7209508) has the molecular formula C12H15ClN2O6 and a molecular weight of 318.71 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
PubChem CID7209508
Molecular FormulaC12H15ClN2O6
Molecular Weight318.71 g/mol
Exact Mass318.06
IUPAC Name(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](Nc2ccc(Cl)cc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H15ClN2O6/c1-5-9(16)10(17)11(18)12(21-5)14-7-3-2-6(13)4-8(7)15(19)20/h2-5,9-12,14,16-18H,1H3/t5-,9+,10-,11-,12+/m0/s1
InChIKeyMZGWUMLEARWVSJ-VVBYJNJRSA-N
XLogP0.49
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.71
LogP ≤ 50.49
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,6R)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7209507
(2S,3S,4R,5S,6S)-2-(4,5-dimethyl-2-nitroanilino)-6-methyloxane-3,4,5-triol
CID 7441601
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
2-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 2848735
(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7060162
4-chloro-N-[(5-methyloxolan-2-yl)methyl]-2-nitroaniline
CID 82834450
(4S)-N-(4-chloro-2-nitrophenyl)-1,1-dioxo-1,2-thiazolidin-4-amine
CID 125493217
(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 (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol (CID 7209508) is (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](Nc2ccc(Cl)cc2[N+](=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol?
The InChIKey is MZGWUMLEARWVSJ-VVBYJNJRSA-N. The full InChI is InChI=1S/C12H15ClN2O6/c1-5-9(16)10(17)11(18)12(21-5)14-7-3-2-6(13)4-8(7)15(19)20/h2-5,9-12,14,16-18H,1H3/t5-,9+,10-,11-,12+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol has a molecular weight of 318.71 g/mol, XLogP of 0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(4-chloro-2-nitroanilino)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 7209508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).