(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol

C12H16N4O6 — CID 6045361

IUPAC(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
SMILESC/C(CC(O)C(C)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O6/c1-7(5-12(18)8(2)17)13-14-10-4-3-9(15(19)20)6-11(10)16(21)22/h3-4,6,8,12,14,17-18H,5H2,1-2H3/b13-7-
InChIKeySPUZPBBMVWYSOY-QPEQYQDCSA-N
MW312.28 g/mol
LogP1.42
Rot. Bonds7

About (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol

(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol (PubChem CID 6045361) has the molecular formula C12H16N4O6 and a molecular weight of 312.28 g/mol. Its IUPAC name is (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol.

Molecular Properties

Compound Name(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
PubChem CID6045361
Molecular FormulaC12H16N4O6
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Name(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
SMILESC/C(CC(O)C(C)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N4O6/c1-7(5-12(18)8(2)17)13-14-10-4-3-9(15(19)20)6-11(10)16(21)22/h3-4,6,8,12,14,17-18H,5H2,1-2H3/b13-7-
InChIKeySPUZPBBMVWYSOY-QPEQYQDCSA-N
XLogP1.42
TPSA151.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.42
H-Bond Donors ≤ 53
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

(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propan-1-ol
CID 171042675
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
methyl (2R,5E)-5-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-2-propan-2-ylhexanoate
CID 177458536
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-3-methylpentanoic acid
CID 14777756
N-[5,5-bis(5-methylfuran-2-yl)pentan-2-ylideneamino]-2,4-dinitroaniline
CID 3785049
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
methyl (2S)-1-[(2R,4Z)-4-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylpentanoyl]pyrrolidine-2-carboxylate
CID 11975467
2,4-dinitro-N-[1-(4-propan-2-ylphenyl)propylideneamino]aniline
CID 4218707
diethyl 2,4-bis[N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-3-methylpentanedioate
CID 71401456

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol?
The IUPAC name of (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol (CID 6045361) is (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol.
What is the SMILES notation for (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol?
The canonical SMILES for (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol is C/C(CC(O)C(C)O)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol?
The InChIKey is SPUZPBBMVWYSOY-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H16N4O6/c1-7(5-12(18)8(2)17)13-14-10-4-3-9(15(19)20)6-11(10)16(21)22/h3-4,6,8,12,14,17-18H,5H2,1-2H3/b13-7-.
What are the key properties of (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol?
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol has a molecular weight of 312.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol is sourced from PubChem (CID 6045361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).