(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol

C11H14N4O5 — CID 13440229

IUPAC(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)O
InChIInChI=1S/C11H14N4O5/c1-7(11(2,3)16)12-13-9-5-4-8(14(17)18)6-10(9)15(19)20/h4-6,13,16H,1-3H3/b12-7+
InChIKeyXOJFZLKVQXIHLL-KPKJPENVSA-N
MW282.26 g/mol
LogP2.06
Rot. Bonds5

About (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol

(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol (PubChem CID 13440229) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol.

Molecular Properties

Compound Name(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
PubChem CID13440229
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)O
InChIInChI=1S/C11H14N4O5/c1-7(11(2,3)16)12-13-9-5-4-8(14(17)18)6-10(9)15(19)20/h4-6,13,16H,1-3H3/b12-7+
InChIKeyXOJFZLKVQXIHLL-KPKJPENVSA-N
XLogP2.06
TPSA130.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1-(4-fluorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 139082946
2,4-dinitro-N-(1-phenylethylideneamino)aniline
CID 15503
3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 4114788
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-5-phenylpentan-2-ol
CID 6013423
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2,4-dinitroaniline
CID 6138465
N-(2-methylpent-1-en-3-ylideneamino)-2,4-dinitroaniline
CID 131875295
N-[bis(dimethoxyphosphoryl)methylideneamino]-2,4-dinitroaniline
CID 10455130
N-(2,4-dinitrophenyl)nitrous amide
CID 54504418
N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-2,4-dinitroaniline
CID 6154139
N-[(E)-4-methoxybutan-2-ylideneamino]-2,4-dinitroaniline
CID 121223043

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol?
The IUPAC name of (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol (CID 13440229) is (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol.
What is the SMILES notation for (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol?
The canonical SMILES for (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol is C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)(C)O.
What is the InChIKey of (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol?
The InChIKey is XOJFZLKVQXIHLL-KPKJPENVSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-7(11(2,3)16)12-13-9-5-4-8(14(17)18)6-10(9)15(19)20/h4-6,13,16H,1-3H3/b12-7+.
What are the key properties of (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol?
(3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol has a molecular weight of 282.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methylbutan-2-ol is sourced from PubChem (CID 13440229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).