3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C10H6F3N3O3 — CID 176526439

IUPAC3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN=C=C(C(=O)Nc1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)6-2-1-3-7(4-6)15-9(17)8(5-14)16(18)19/h1-4,14H,(H,15,17)
InChIKeyLTAIBYVNJDDXSD-UHFFFAOYSA-N
MW273.17 g/mol
LogP2.05
Rot. Bonds3

About 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 176526439) has the molecular formula C10H6F3N3O3 and a molecular weight of 273.17 g/mol. Its IUPAC name is 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID176526439
Molecular FormulaC10H6F3N3O3
Molecular Weight273.17 g/mol
Exact Mass273.04
IUPAC Name3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN=C=C(C(=O)Nc1cccc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C10H6F3N3O3/c11-10(12,13)6-2-1-3-7(4-6)15-9(17)8(5-14)16(18)19/h1-4,14H,(H,15,17)
InChIKeyLTAIBYVNJDDXSD-UHFFFAOYSA-N
XLogP2.05
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

3-imino-2-nitro-N-(4-nitrophenyl)prop-2-enamide
CID 176517020
N'-(2,6-difluorophenyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501381
N-(4-tert-butylphenyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 108501438
N',N'-bis(2-hydroxyethyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501333
2-oxo-N-[3-(trifluoromethyl)phenyl]nonanamide
CID 91423185
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-ethyl-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2251553
(E)-2,3-dichloro-4-oxo-4-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 5386948
N'-(3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108513404
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
4-nitro-2-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 3942380
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 176526439) is 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N=C=C(C(=O)Nc1cccc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LTAIBYVNJDDXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3/c11-10(12,13)6-2-1-3-7(4-6)15-9(17)8(5-14)16(18)19/h1-4,14H,(H,15,17).
What are the key properties of 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 273.17 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-nitro-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 176526439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).