(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid

C12H15N3O8 — CID 10640063

IUPAC(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid
SMILESO=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O8/c16-8(9(17)10(18)11(19)12(20)21)5-13-14-6-3-1-2-4-7(6)15(22)23/h1-5,8-11,14,16-19H,(H,20,21)/b13-5+/t8-,9+,10+,11-/m0/s1
InChIKeyVMKIJFHGGKFPPA-FWQZGJKDSA-N
MW329.27 g/mol
LogP-1.48
Rot. Bonds8

About (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid

(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid (PubChem CID 10640063) has the molecular formula C12H15N3O8 and a molecular weight of 329.27 g/mol. Its IUPAC name is (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid.

Molecular Properties

Compound Name(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid
PubChem CID10640063
Molecular FormulaC12H15N3O8
Molecular Weight329.27 g/mol
Exact Mass329.09
IUPAC Name(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid
SMILESO=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O8/c16-8(9(17)10(18)11(19)12(20)21)5-13-14-6-3-1-2-4-7(6)15(22)23/h1-5,8-11,14,16-19H,(H,20,21)/b13-5+/t8-,9+,10+,11-/m0/s1
InChIKeyVMKIJFHGGKFPPA-FWQZGJKDSA-N
XLogP-1.48
TPSA185.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.27
LogP ≤ 5-1.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol
CID 92973943
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
N-[(Z)-(5-bromo-2-fluorophenyl)methylideneamino]-2-nitroaniline
CID 9059022
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
2,4-dichloro-6-[[(2-nitrophenyl)hydrazinylidene]methyl]phenol
CID 3698846
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
4-chloro-2-nitro-6-[(Z)-[(2-nitrophenyl)hydrazinylidene]methyl]phenolate
CID 7415322
N'-(2-nitrophenyl)benzohydrazide
CID 3718054
1-(2-nitrophenyl)-3-sulfonylurea
CID 87460922
carbamic acid;N-methyl-2-nitroaniline
CID 175546963

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid?
The IUPAC name of (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid (CID 10640063) is (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid.
What is the SMILES notation for (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid?
The canonical SMILES for (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid is O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid?
The InChIKey is VMKIJFHGGKFPPA-FWQZGJKDSA-N. The full InChI is InChI=1S/C12H15N3O8/c16-8(9(17)10(18)11(19)12(20)21)5-13-14-6-3-1-2-4-7(6)15(22)23/h1-5,8-11,14,16-19H,(H,20,21)/b13-5+/t8-,9+,10+,11-/m0/s1.
What are the key properties of (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid?
(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid has a molecular weight of 329.27 g/mol, XLogP of -1.48, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid is sourced from PubChem (CID 10640063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).