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

C10H6F3N5O5 — CID 5112429

IUPAC2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESN#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N5O5/c11-10(12,13)5-3-6(17(20)21)9(7(4-5)18(22)23)16-15-8(19)1-2-14/h3-4,16H,1H2,(H,15,19)
InChIKeyNOWASIRLKQFITN-UHFFFAOYSA-N
MW333.18 g/mol
LogP1.88
Rot. Bonds5

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

2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide (PubChem CID 5112429) has the molecular formula C10H6F3N5O5 and a molecular weight of 333.18 g/mol. Its IUPAC name is 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
PubChem CID5112429
Molecular FormulaC10H6F3N5O5
Molecular Weight333.18 g/mol
Exact Mass333.03
IUPAC Name2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide
SMILESN#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H6F3N5O5/c11-10(12,13)5-3-6(17(20)21)9(7(4-5)18(22)23)16-15-8(19)1-2-14/h3-4,16H,1H2,(H,15,19)
InChIKeyNOWASIRLKQFITN-UHFFFAOYSA-N
XLogP1.88
TPSA151.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[2,6-Dinitro-4-(trifluoromethyl)phenyl]hydrazine
CID 3755830
N'-(2-Nitro-4-(trifluoromethyl)phenyl)acetohydrazide
CID 3124560
(1Z)-2-amino-N-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
CID 5713709
2,2,2-trifluoro-N'-[2-nitro-4-(trifluoromethyl)phenyl]acetohydrazide
CID 3124561
N'-(2,4-dinitrophenyl)-2,2,2-trifluoroacetohydrazide
CID 3112674
2,6-Dinitro-4-cyanophenyl-hydrazine
CID 19774041
(1E)-2-amino-N-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethanimidoyl cyanide
CID 5920581
Acetic acid N'-(2,6-dinitro-4-trifluoromethyl-phenyl)-hydrazide
CID 5058710
2-(Dichloromethyl)-3-cyclopentene-1-carboxylic acid 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]hydrazide
CID 43811114
N'-(2,6-dinitro-4-trifluoromethylphenyl)-2,2-dimethylpropionhydrazide
CID 19892243
N-[2-nitro-4-(trifluoromethyl)anilino]nitramide
CID 21187038
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanehydrazide
CID 21684641

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The IUPAC name of 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide (CID 5112429) is 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide.
What is the SMILES notation for 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The canonical SMILES for 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide is N#CCC(=O)NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
The InChIKey is NOWASIRLKQFITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5O5/c11-10(12,13)5-3-6(17(20)21)9(7(4-5)18(22)23)16-15-8(19)1-2-14/h3-4,16H,1H2,(H,15,19).
What are the key properties of 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide?
2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide has a molecular weight of 333.18 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N'-[2,6-dinitro-4-(trifluoromethyl)phenyl]acetohydrazide is sourced from PubChem (CID 5112429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).