(2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol

C17H16N8O11 — CID 98513666

IUPAC(2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(N/N=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N8O11/c26-8-16(27)17(28)13(21-20-12-4-2-10(23(31)32)6-15(12)25(35)36)7-18-19-11-3-1-9(22(29)30)5-14(11)24(33)34/h1-7,16-17,19-20,26-28H,8H2/b18-7+,21-13-/t16-,17+/m1/s1
InChIKeyUMAJJJSOJUAUFJ-OMVMJAPTSA-N
MW508.36 g/mol
LogP0.90
Rot. Bonds12

About (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol

(2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol (PubChem CID 98513666) has the molecular formula C17H16N8O11 and a molecular weight of 508.36 g/mol. Its IUPAC name is (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol
PubChem CID98513666
Molecular FormulaC17H16N8O11
Molecular Weight508.36 g/mol
Exact Mass508.09
IUPAC Name(2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol
SMILESO=[N+]([O-])c1ccc(N/N=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N8O11/c26-8-16(27)17(28)13(21-20-12-4-2-10(23(31)32)6-15(12)25(35)36)7-18-19-11-3-1-9(22(29)30)5-14(11)24(33)34/h1-7,16-17,19-20,26-28H,8H2/b18-7+,21-13-/t16-,17+/m1/s1
InChIKeyUMAJJJSOJUAUFJ-OMVMJAPTSA-N
XLogP0.90
TPSA282.03 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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
2-[[2-[(2,4-dinitrophenyl)hydrazinylidene]acetyl]amino]acetic acid
CID 71424197
(5Z)-5-[(2,4-dinitrophenyl)hydrazinylidene]hexane-2,3-diol
CID 6045361
2-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135537481
N-[(E)-[(6Z)-6-[(2,4-dinitrophenyl)hydrazinylidene]heptan-2-ylidene]amino]-2,4-dinitroaniline
CID 21233704
N-[(E)-3-aminopropylideneamino]-2,4-dinitroaniline
CID 22462640
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
CID 13440229
N-[(E)-[(Z)-3-methylpent-2-enylidene]amino]-2,4-dinitroaniline
CID 21233701
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]butanoic acid
CID 15107201
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol?
The IUPAC name of (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol (CID 98513666) is (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol.
What is the SMILES notation for (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol?
The canonical SMILES for (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol is O=[N+]([O-])c1ccc(N/N=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](O)[C@H](O)CO)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol?
The InChIKey is UMAJJJSOJUAUFJ-OMVMJAPTSA-N. The full InChI is InChI=1S/C17H16N8O11/c26-8-16(27)17(28)13(21-20-12-4-2-10(23(31)32)6-15(12)25(35)36)7-18-19-11-3-1-9(22(29)30)5-14(11)24(33)34/h1-7,16-17,19-20,26-28H,8H2/b18-7+,21-13-/t16-,17+/m1/s1.
What are the key properties of (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol?
(2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol has a molecular weight of 508.36 g/mol, XLogP of 0.90, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4Z,5E)-4,5-bis[(2,4-dinitrophenyl)hydrazinylidene]pentane-1,2,3-triol is sourced from PubChem (CID 98513666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).