4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol

C15H12F3N3O4 — CID 135612558

IUPAC4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1O
InChIInChI=1S/C15H12F3N3O4/c1-8(11-4-3-10(22)7-14(11)23)19-20-12-5-2-9(15(16,17)18)6-13(12)21(24)25/h2-7,20,22-23H,1H3/b19-8+
InChIKeyWKLOUVUBEHFDMB-UFWORHAWSA-N
MW355.27 g/mol
LogP3.86
Rot. Bonds4

About 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol

4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol (PubChem CID 135612558) has the molecular formula C15H12F3N3O4 and a molecular weight of 355.27 g/mol. Its IUPAC name is 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
PubChem CID135612558
Molecular FormulaC15H12F3N3O4
Molecular Weight355.27 g/mol
Exact Mass355.08
IUPAC Name4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol
SMILESC/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1O
InChIInChI=1S/C15H12F3N3O4/c1-8(11-4-3-10(22)7-14(11)23)19-20-12-5-2-9(15(16,17)18)6-13(12)21(24)25/h2-7,20,22-23H,1H3/b19-8+
InChIKeyWKLOUVUBEHFDMB-UFWORHAWSA-N
XLogP3.86
TPSA107.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

4-[C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 3257708
N,N-dimethylformamide;4-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 139059058
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515
N-[(Z)-3-methylbutan-2-ylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6084867
5-[(Z)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]thiophene-2-carboxylate
CID 8826155
N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 3949220
4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
CID 4083422
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
2-[(Z)-C-methyl-N-(2-nitroanilino)carbonimidoyl]phenol
CID 135403129
4-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3-nitrobenzenesulfonamide
CID 135684512
methyl (2Z)-2-cyano-2-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]acetate
CID 138395566

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol?
The IUPAC name of 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol (CID 135612558) is 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol?
The canonical SMILES for 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol is C/C(=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(O)cc1O.
What is the InChIKey of 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol?
The InChIKey is WKLOUVUBEHFDMB-UFWORHAWSA-N. The full InChI is InChI=1S/C15H12F3N3O4/c1-8(11-4-3-10(22)7-14(11)23)19-20-12-5-2-9(15(16,17)18)6-13(12)21(24)25/h2-7,20,22-23H,1H3/b19-8+.
What are the key properties of 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol?
4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol has a molecular weight of 355.27 g/mol, XLogP of 3.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-C-methyl-N-[2-nitro-4-(trifluoromethyl)anilino]carbonimidoyl]benzene-1,3-diol is sourced from PubChem (CID 135612558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).