ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide

C19H20BrN3O4 — CID 21176974

IUPACethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide
SMILESCCOC(=O)/C(C)=N/NC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H19N3O4.BrH/c1-3-26-19(25)14(2)20-21-18(24)16-9-11-22(12-10-16)13-17(23)15-7-5-4-6-8-15;/h4-12H,3,13H2,1-2H3;1H
InChIKeyDTUIQAXTFPFSMK-UHFFFAOYSA-N
MW434.29 g/mol
LogP-1.47
Rot. Bonds7

About ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide

ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide (PubChem CID 21176974) has the molecular formula C19H20BrN3O4 and a molecular weight of 434.29 g/mol. Its IUPAC name is ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide.

Molecular Properties

Compound Nameethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide
PubChem CID21176974
Molecular FormulaC19H20BrN3O4
Molecular Weight434.29 g/mol
Exact Mass433.06
IUPAC Nameethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide
SMILESCCOC(=O)/C(C)=N/NC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H19N3O4.BrH/c1-3-26-19(25)14(2)20-21-18(24)16-9-11-22(12-10-16)13-17(23)15-7-5-4-6-8-15;/h4-12H,3,13H2,1-2H3;1H
InChIKeyDTUIQAXTFPFSMK-UHFFFAOYSA-N
XLogP-1.47
TPSA88.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[1-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-carbonyl]hydrazinylidene]propanoate
CID 4692777
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2E)-2-[[3,5-bis(trifluoromethyl)benzoyl]hydrazinylidene]propanoate
CID 142705383
ethyl (2Z,3E)-3-(carbamoylhydrazinylidene)-2-[(E)-1-phenylethylidenehydrazinylidene]butanoate
CID 134915436
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
ethyl 2-[(2-methoxyphenyl)hydrazinylidene]propanoate
CID 85436397
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
2,2-dimethyl-1-(1-phenacylpyridin-1-ium-4-yl)propan-1-one
CID 139732290

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide?
The IUPAC name of ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide (CID 21176974) is ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide.
What is the SMILES notation for ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide?
The canonical SMILES for ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide is CCOC(=O)/C(C)=N/NC(=O)c1cc[n+](CC(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide?
The InChIKey is DTUIQAXTFPFSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4.BrH/c1-3-26-19(25)14(2)20-21-18(24)16-9-11-22(12-10-16)13-17(23)15-7-5-4-6-8-15;/h4-12H,3,13H2,1-2H3;1H.
What are the key properties of ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide?
ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide has a molecular weight of 434.29 g/mol, XLogP of -1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1-phenacylpyridin-1-ium-4-carbonyl)hydrazinylidene]propanoate bromide is sourced from PubChem (CID 21176974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).