(2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol

C12H16Br2N2O5 — CID 121011399

IUPAC(2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccc(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O5/c13-6-1-2-8(7(14)3-6)16-15-4-9(18)11(20)12(21)10(19)5-17/h1-4,9-12,16-21H,5H2/b15-4+/t9-,10+,11+,12-/m0/s1
InChIKeyDURHRMAJWQHJCT-OCQLLESCSA-N
MW428.08 g/mol
LogP0.05
Rot. Bonds7

About (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol

(2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol (PubChem CID 121011399) has the molecular formula C12H16Br2N2O5 and a molecular weight of 428.08 g/mol. Its IUPAC name is (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol
PubChem CID121011399
Molecular FormulaC12H16Br2N2O5
Molecular Weight428.08 g/mol
Exact Mass425.94
IUPAC Name(2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol
SMILESOC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccc(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O5/c13-6-1-2-8(7(14)3-6)16-15-4-9(18)11(20)12(21)10(19)5-17/h1-4,9-12,16-21H,5H2/b15-4+/t9-,10+,11+,12-/m0/s1
InChIKeyDURHRMAJWQHJCT-OCQLLESCSA-N
XLogP0.05
TPSA125.54 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.08
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 10809137
3-(4-bromo-2-fluoroanilino)propane-1,2-diol
CID 76891707
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CID 135467767
(2R,3R,5E)-5-[(3-phenylquinoxalin-2-yl)hydrazinylidene]pentane-1,2,3,4-tetrol
CID 139229642
6-naphthalen-2-yl-2-[(2E)-2-[(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]hydrazinyl]-4-phenylpyridine-3-carbonitrile
CID 72694814
3-(2,5-dibromoanilino)propane-1,2-diol
CID 76904670
4-ethoxy-N-[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 20844228
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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol (CID 121011399) is (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol is OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccc(Br)cc1Br.
What is the InChIKey of (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
The InChIKey is DURHRMAJWQHJCT-OCQLLESCSA-N. The full InChI is InChI=1S/C12H16Br2N2O5/c13-6-1-2-8(7(14)3-6)16-15-4-9(18)11(20)12(21)10(19)5-17/h1-4,9-12,16-21H,5H2/b15-4+/t9-,10+,11+,12-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol?
(2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol has a molecular weight of 428.08 g/mol, XLogP of 0.05, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6E)-6-[(2,4-dibromophenyl)hydrazinylidene]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 121011399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).