(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol

C12H17N3O6 — CID 92973943

IUPAC(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol
SMILESC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O6/c1-7(16)11(18)12(19)10(17)6-13-14-8-4-2-3-5-9(8)15(20)21/h2-7,10-12,14,16-19H,1H3/b13-6-/t7-,10+,11-,12+/m0/s1
InChIKeyWBEGFALJHNFNFY-GQUGQUJISA-N
MW299.28 g/mol
LogP-0.54
Rot. Bonds7

About (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol

(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol (PubChem CID 92973943) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol
PubChem CID92973943
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol
SMILESC[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N\Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O6/c1-7(16)11(18)12(19)10(17)6-13-14-8-4-2-3-5-9(8)15(20)21/h2-7,10-12,14,16-19H,1H3/b13-6-/t7-,10+,11-,12+/m0/s1
InChIKeyWBEGFALJHNFNFY-GQUGQUJISA-N
XLogP-0.54
TPSA148.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(2S,3R,4R,5S,6E)-2,3,4,5-tetrahydroxy-6-[(2-nitrophenyl)hydrazinylidene]hexanoic acid
CID 10640063
2-nitro-N-[(E)-[(2Z)-2-[(2-nitrophenyl)hydrazinylidene]ethylidene]amino]aniline
CID 27137964
N-[(E)-3-methylbutan-2-ylideneamino]-2-nitroaniline
CID 12591072
ethyl (2Z)-2-[(2-nitrophenyl)hydrazinylidene]acetate
CID 27276473
N-[(Z)-[(3S)-3-methylpentan-2-ylidene]amino]-2-nitroaniline
CID 9059152
N-[(E)-1-cyclopropylethylideneamino]-2-nitroaniline
CID 6326525
2-nitro-N-[(E)-1H-pyrrol-2-ylmethylideneamino]aniline
CID 135620066
azane;2-nitro-N-propan-2-ylaniline
CID 174872000
2-nitro-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]aniline
CID 9059014
N-[(3,5-dimethoxyphenyl)methylideneamino]-2-nitroaniline
CID 4567165
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
N-(2-nitrophenyl)thiohydroxylamine
CID 59024861

Frequently Asked Questions

What is the IUPAC name of (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol?
The IUPAC name of (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol (CID 92973943) is (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol.
What is the SMILES notation for (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol?
The canonical SMILES for (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol is C[C@H](O)[C@H](O)[C@H](O)[C@H](O)/C=N\Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol?
The InChIKey is WBEGFALJHNFNFY-GQUGQUJISA-N. The full InChI is InChI=1S/C12H17N3O6/c1-7(16)11(18)12(19)10(17)6-13-14-8-4-2-3-5-9(8)15(20)21/h2-7,10-12,14,16-19H,1H3/b13-6-/t7-,10+,11-,12+/m0/s1.
What are the key properties of (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol?
(1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol has a molecular weight of 299.28 g/mol, XLogP of -0.54, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,2R,3R,4S,5S)-1-[(2-nitrophenyl)hydrazinylidene]hexane-2,3,4,5-tetrol is sourced from PubChem (CID 92973943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).