2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol

C12H16ClNO5 — CID 3894098

IUPAC2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol
SMILESOCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O
InChIInChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2
InChIKeyLWJXCPUBUNYREK-UHFFFAOYSA-N
MW289.72 g/mol
LogP-0.45
Rot. Bonds4

About 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol

2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol (PubChem CID 3894098) has the molecular formula C12H16ClNO5 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol
PubChem CID3894098
Molecular FormulaC12H16ClNO5
Molecular Weight289.72 g/mol
Exact Mass289.07
IUPAC Name2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol
SMILESOCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O
InChIInChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2
InChIKeyLWJXCPUBUNYREK-UHFFFAOYSA-N
XLogP-0.45
TPSA102.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127038199
(2R,3R,4S,5S)-2-anilinooxane-3,4,5-triol
CID 127038547
(2S,3S,4R,5R)-2-anilinooxane-3,4,5-triol
CID 127042599
N-D-Glucosylarylamine
CID 439919
N-(D-Glucopyranosyl)aniline
CID 71150159
N-p-Fluorophenyl-D-glucosylamine-
CID 171384019
(2R,3R,4S,5R)-2-anilinooxane-3,4,5-triol
CID 1281159
2-(Hydroxymethyl)-5-(phenylamino)oxolan-3-ol
CID 3095709
2-(4-Chloroanilino)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 351438
2-Deoxy-N-phenyl-L-erythro-pentofuranosylamine
CID 13990027
N-(4-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061044
N-(3-fluorophenyl)-beta-D-mannopyranosylamine
CID 139061045

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol?
The IUPAC name of 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol (CID 3894098) is 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol?
The canonical SMILES for 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol is OCC(O)C1OC(Nc2ccc(Cl)cc2)C(O)C1O.
What is the InChIKey of 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol?
The InChIKey is LWJXCPUBUNYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5/c13-6-1-3-7(4-2-6)14-12-10(18)9(17)11(19-12)8(16)5-15/h1-4,8-12,14-18H,5H2.
What are the key properties of 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol?
2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol has a molecular weight of 289.72 g/mol, XLogP of -0.45, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-5-(1,2-dihydroxyethyl)oxolane-3,4-diol is sourced from PubChem (CID 3894098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).