methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate

C12H12F3N3O4 — CID 72942205

IUPACmethyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate
SMILESCOC(=O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O4/c1-22-11(19)7-6-10(12(13,14)15)17-16-8-2-4-9(5-3-8)18(20)21/h2-5,16H,6-7H2,1H3/b17-10-
InChIKeyVZEJMKQCFQPIAP-YVLHZVERSA-N
MW319.24 g/mol
LogP2.88
Rot. Bonds6

About methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate

methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate (PubChem CID 72942205) has the molecular formula C12H12F3N3O4 and a molecular weight of 319.24 g/mol. Its IUPAC name is methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate.

Molecular Properties

Compound Namemethyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate
PubChem CID72942205
Molecular FormulaC12H12F3N3O4
Molecular Weight319.24 g/mol
Exact Mass319.08
IUPAC Namemethyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate
SMILESCOC(=O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C12H12F3N3O4/c1-22-11(19)7-6-10(12(13,14)15)17-16-8-2-4-9(5-3-8)18(20)21/h2-5,16H,6-7H2,1H3/b17-10-
InChIKeyVZEJMKQCFQPIAP-YVLHZVERSA-N
XLogP2.88
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
dimethyl (2Z)-2-[(4-nitrobenzoyl)hydrazinylidene]pentanedioate
CID 27001711
methyl 2-cyano-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 71330620
2,2-dimethyl-N-(4-nitrophenyl)propanehydrazonoyl bromide
CID 71359909
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713
N-[bis(4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 2836812
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
(1Z)-2-(2-methoxyethylamino)-N-(4-nitroanilino)-2-oxoethanimidoyl cyanide
CID 11449178
methyl 2-acetamidoacetate;1-methyl-4-nitrobenzene
CID 142273751
4-nitro-N-[(Z)-2,2,2-trifluoroethylideneamino]aniline
CID 70056050

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate?
The IUPAC name of methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate (CID 72942205) is methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate.
What is the SMILES notation for methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate?
The canonical SMILES for methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate is COC(=O)CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate?
The InChIKey is VZEJMKQCFQPIAP-YVLHZVERSA-N. The full InChI is InChI=1S/C12H12F3N3O4/c1-22-11(19)7-6-10(12(13,14)15)17-16-8-2-4-9(5-3-8)18(20)21/h2-5,16H,6-7H2,1H3/b17-10-.
What are the key properties of methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate?
methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate has a molecular weight of 319.24 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-5,5,5-trifluoro-4-[(4-nitrophenyl)hydrazinylidene]pentanoate is sourced from PubChem (CID 72942205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).