[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C18H14F3N3O6 — CID 16525026

IUPAC[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14F3N3O6/c19-18(20,21)13-5-1-3-11(7-13)8-16(26)30-10-15(25)22-23-17(27)12-4-2-6-14(9-12)24(28)29/h1-7,9H,8,10H2,(H,22,25)(H,23,27)
InChIKeyXKQCFJWWKCQADO-UHFFFAOYSA-N
MW425.32 g/mol
LogP2.16
Rot. Bonds6

About [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 16525026) has the molecular formula C18H14F3N3O6 and a molecular weight of 425.32 g/mol. Its IUPAC name is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID16525026
Molecular FormulaC18H14F3N3O6
Molecular Weight425.32 g/mol
Exact Mass425.08
IUPAC Name[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESO=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H14F3N3O6/c19-18(20,21)13-5-1-3-11(7-13)8-16(26)30-10-15(25)22-23-17(27)12-4-2-6-14(9-12)24(28)29/h1-7,9H,8,10H2,(H,22,25)(H,23,27)
InChIKeyXKQCFJWWKCQADO-UHFFFAOYSA-N
XLogP2.16
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013675
[2-(4-fluoro-2-nitroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 4024306
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 16796691
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-nitrobenzamide
CID 21361665
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7695361
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767549
[2-(4-fluoroanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767521
3-(dimethylamino)-N'-[2-[3-(trifluoromethyl)phenyl]acetyl]benzohydrazide
CID 27606687
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 16958723

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 16525026) is [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is XKQCFJWWKCQADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O6/c19-18(20,21)13-5-1-3-11(7-13)8-16(26)30-10-15(25)22-23-17(27)12-4-2-6-14(9-12)24(28)29/h1-7,9H,8,10H2,(H,22,25)(H,23,27).
What are the key properties of [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 425.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 16525026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).