N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide

C9H7F3N4O5 — CID 5058710

IUPACN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N4O5/c1-4(17)13-14-8-6(15(18)19)2-5(9(10,11)12)3-7(8)16(20)21/h2-3,14H,1H3,(H,13,17)
InChIKeyXWJNZRQMZVIUCV-UHFFFAOYSA-N
MW308.17 g/mol
LogP1.98
Rot. Bonds4

About N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide

N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide (PubChem CID 5058710) has the molecular formula C9H7F3N4O5 and a molecular weight of 308.17 g/mol. Its IUPAC name is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide.

Molecular Properties

Compound NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
PubChem CID5058710
Molecular FormulaC9H7F3N4O5
Molecular Weight308.17 g/mol
Exact Mass308.04
IUPAC NameN'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7F3N4O5/c1-4(17)13-14-8-6(15(18)19)2-5(9(10,11)12)3-7(8)16(20)21/h2-3,14H,1H3,(H,13,17)
InChIKeyXWJNZRQMZVIUCV-UHFFFAOYSA-N
XLogP1.98
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 51.98
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-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 5112429
2-Propanone, hexafluoro-, 2-(2,6-dinitro-4-(trifluoromethyl)phenyl)hydrazone
CID 3070772
[2-Nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3838097
1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3755830
N-(4-methylpent-3-en-2-ylideneamino)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 2803906
N'-(2-Nitro-4-(trifluoromethyl)phenyl)acetohydrazide
CID 3124560
N'-methyl-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 2797562
1,2-Bis[2-nitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3376313
(1Z)-2-amino-N-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
CID 5713709
2,4-Dinitro-6-trifluoromethylphenylhydrazine
CID 85661643
2,2,2-trifluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 3124561
N'-(2,4-dinitrophenyl)-2,2,2-trifluoroacetohydrazide
CID 3112674

Frequently Asked Questions

What is the IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The IUPAC name of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide (CID 5058710) is N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide.
What is the SMILES notation for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The canonical SMILES for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide is CC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The InChIKey is XWJNZRQMZVIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N4O5/c1-4(17)13-14-8-6(15(18)19)2-5(9(10,11)12)3-7(8)16(20)21/h2-3,14H,1H3,(H,13,17).
What are the key properties of N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide has a molecular weight of 308.17 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide is sourced from PubChem (CID 5058710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).