[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

C12H18ClN3O3 — CID 135422185

IUPAC[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1ccc(O)cc1O.[Cl-]
InChIInChI=1S/C12H17N3O3.ClH/c1-15(2,3)8-12(18)14-13-7-9-4-5-10(16)6-11(9)17;/h4-7H,8H2,1-3H3,(H2-,13,14,16,17,18);1H
InChIKeyGBNZMZNRWSFORT-UHFFFAOYSA-N
MW287.75 g/mol
LogP-2.74
Rot. Bonds4

About [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride

[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 135422185) has the molecular formula C12H18ClN3O3 and a molecular weight of 287.75 g/mol. Its IUPAC name is [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID135422185
Molecular FormulaC12H18ClN3O3
Molecular Weight287.75 g/mol
Exact Mass287.10
IUPAC Name[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1ccc(O)cc1O.[Cl-]
InChIInChI=1S/C12H17N3O3.ClH/c1-15(2,3)8-12(18)14-13-7-9-4-5-10(16)6-11(9)17;/h4-7H,8H2,1-3H3,(H2-,13,14,16,17,18);1H
InChIKeyGBNZMZNRWSFORT-UHFFFAOYSA-N
XLogP-2.74
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 5-2.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Acetic (2-hydroxybenzylidene)hydrazide
CID 135442996
N'~1~,N'~2~-bis(2,4-dihydroxybenzylidene)ethanedihydrazide
CID 135576680
N'-(2,4-dihydroxybenzylidene)cyclopropanecarbohydrazide
CID 135643065
N'-(2-Hydroxybenzylidene)-2-(4-methyl-1-piperazinyl)acetohydrazide
CID 135533972
2-{(2E)-2-[1-(2,4-dihydroxyphenyl)ethylidene]hydrazinyl}-2-oxoacetamide
CID 135510253
(Z)-N-[2-oxidanylidene-2-[2-[(E)-(2-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]hydrazinyl]ethyl]-3-phenyl-prop-2-enamide
CID 135549626
Morpholinium, 4-[2-[2-[(2-hydroxyphenyl)methylene]hydrazinyl]-2-oxoethyl]-4-methyl-, chloride (1:1)
CID 136481036
2,4-Dihydroxybenzaldehyde semicarbazone
CID 135504430
N'-(2,4-Dihydroxybenzylidene)acetohydrazide
CID 135615765
N'-[(E)-(2-hydroxy-5-methylphenyl)methylidene]-2-(pyrrolidin-1-yl)acetohydrazide
CID 135607970
[2-[(2E)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 156011683
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]acetamide
CID 135723720

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 135422185) is [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is C[N+](C)(C)CC(=O)N/N=C/c1ccc(O)cc1O.[Cl-].
What is the InChIKey of [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is GBNZMZNRWSFORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3.ClH/c1-15(2,3)8-12(18)14-13-7-9-4-5-10(16)6-11(9)17;/h4-7H,8H2,1-3H3,(H2-,13,14,16,17,18);1H.
What are the key properties of [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 287.75 g/mol, XLogP of -2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 135422185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).