(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol

C13H18N2O7 — CID 7060162

IUPAC(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(6-16)22-13/h3-5,10-14,16-18H,2,6H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKeyMPDNUJOEJNZQAA-UMSGYPCISA-N
MW314.29 g/mol
LogP-0.16
Rot. Bonds6

About (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 7060162) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID7060162
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Name(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(6-16)22-13/h3-5,10-14,16-18H,2,6H2,1H3/t10-,11+,12+,13+/m0/s1
InChIKeyMPDNUJOEJNZQAA-UMSGYPCISA-N
XLogP-0.16
TPSA134.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4S,5R)-2-(hydroxymethyl)-5-(4-methoxy-2-nitroanilino)oxolane-3,4-diol
CID 7295978
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(4-methyl-2-nitroanilino)oxane-3,4,5-triol
CID 7300074
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
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
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]oxane-3,4,5-triol
CID 102492674
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7065044
N-(4-ethoxy-2-nitrophenyl)-1-methylpiperidin-4-amine
CID 60780977
4-ethoxy-N-(3-methylcyclohexyl)-2-nitroaniline
CID 60780992
(2S,3R,4R,5S,6S)-2-(3-amino-4-nitroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7183581
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol (CID 7060162) is (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol is CCOc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MPDNUJOEJNZQAA-UMSGYPCISA-N. The full InChI is InChI=1S/C13H18N2O7/c1-2-21-7-3-4-8(9(5-7)15(19)20)14-13-12(18)11(17)10(6-16)22-13/h3-5,10-14,16-18H,2,6H2,1H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 314.29 g/mol, XLogP of -0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(4-ethoxy-2-nitroanilino)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 7060162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).