(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol

C12H16N2O7 — CID 7231161

IUPAC(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
SMILESO=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C12H16N2O7/c15-5-8(16)11-9(17)10(18)12(21-11)13-6-2-1-3-7(4-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11+,12+/m1/s1
InChIKeyMECQYKQSBXLWMT-DGORSVRFSA-N
MW300.27 g/mol
LogP-1.19
Rot. Bonds5

About (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol

(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol (PubChem CID 7231161) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
PubChem CID7231161
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
SMILESO=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C12H16N2O7/c15-5-8(16)11-9(17)10(18)12(21-11)13-6-2-1-3-7(4-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11+,12+/m1/s1
InChIKeyMECQYKQSBXLWMT-DGORSVRFSA-N
XLogP-1.19
TPSA145.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
2-(1,2-dihydroxyethyl)-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 2848789
(2S,3S,4R,5R)-2-[(1R)-1,2-dihydroxyethyl]-5-(2-methyl-5-nitroanilino)oxolane-3,4-diol
CID 7441609
(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
(2S,3S,4S,5R)-2-(4-bromoanilino)-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 1268314
1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(3-nitrophenyl)thiourea
CID 25065016
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767399
1-(3-nitroanilino)propan-2-ol
CID 43500225
[2-(3-nitroanilino)cyclopentyl]methanol
CID 103703697
3-(3-nitroanilino)propan-1-ol
CID 13409919
3-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998744

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol (CID 7231161) is (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol is O=[N+]([O-])c1cccc(N[C@H]2O[C@@H]([C@H](O)CO)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol?
The InChIKey is MECQYKQSBXLWMT-DGORSVRFSA-N. The full InChI is InChI=1S/C12H16N2O7/c15-5-8(16)11-9(17)10(18)12(21-11)13-6-2-1-3-7(4-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol?
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol has a molecular weight of 300.27 g/mol, XLogP of -1.19, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol is sourced from PubChem (CID 7231161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).