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

C12H17Cl2N3O — CID 54603079

IUPAC[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C12H16ClN3O.ClH/c1-16(2,3)9-12(17)15-14-8-10-4-6-11(13)7-5-10;/h4-8H,9H2,1-3H3;1H/b14-8+;
InChIKeyCQSAFPAAIPOCTL-XHIXCECLSA-N
MW290.19 g/mol
LogP-1.50
Rot. Bonds4

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

[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (PubChem CID 54603079) has the molecular formula C12H17Cl2N3O and a molecular weight of 290.19 g/mol. Its IUPAC name is [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
PubChem CID54603079
Molecular FormulaC12H17Cl2N3O
Molecular Weight290.19 g/mol
Exact Mass289.07
IUPAC Name[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)N/N=C/c1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C12H16ClN3O.ClH/c1-16(2,3)9-12(17)15-14-8-10-4-6-11(13)7-5-10;/h4-8H,9H2,1-3H3;1H/b14-8+;
InChIKeyCQSAFPAAIPOCTL-XHIXCECLSA-N
XLogP-1.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-(azepan-1-yl)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-oxoacetamide
CID 9593484
2-(1-azepanyl)-N'-(3-chlorobenzylidene)acetohydrazide
CID 5331587
N'-[(4-chlorophenyl)methylene]-2-cyanoacetohydrazide
CID 6899042
Piperidin-1-yl-acetic acid (4-chloro-benzylidene)-hydrazide
CID 9556842
Piperidin-1-yl-acetic acid (3-chloro-benzylidene)-hydrazide
CID 9592871
N'-(2,4-dichlorobenzylidene)-2-(1-piperidinyl)acetohydrazide
CID 9592878
1-Piperidineacetic acid, alpha-oxo-, ((2-chlorophenyl)methylene)hydrazide, (E)-
CID 5333302
Acetic acid, (2,6-dichlorobenzylidene)hydrazide
CID 9554212
2-(1-azepanyl)-N'-(3,4-dichlorobenzylidene)acetohydrazide
CID 5338350
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-N',N'-diethyloxamide
CID 5339213
N'-(4-chlorobenzylidene)-2-(4-thiomorpholinyl)acetohydrazide
CID 5338349
Acetic acid, aminooxo-, ((2-chlorophenyl)methylene)hydrazide, (E)-
CID 6907742

Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride (CID 54603079) is [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is C[N+](C)(C)CC(=O)N/N=C/c1ccc(Cl)cc1.[Cl-].
What is the InChIKey of [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is CQSAFPAAIPOCTL-XHIXCECLSA-N. The full InChI is InChI=1S/C12H16ClN3O.ClH/c1-16(2,3)9-12(17)15-14-8-10-4-6-11(13)7-5-10;/h4-8H,9H2,1-3H3;1H/b14-8+;.
What are the key properties of [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride?
[2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 290.19 g/mol, XLogP of -1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 54603079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).