4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol

C14H10BrCl3N2O — CID 135445548

IUPAC4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
SMILESC/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Br)ccc1O
InChIInChI=1S/C14H10BrCl3N2O/c1-7(10-4-8(15)2-3-13(10)21)19-20-14-11(17)5-9(16)6-12(14)18/h2-6,20-21H,1H3/b19-7+
InChIKeyCFKLMPBXVWYIFK-FBCYGCLPSA-N
MW408.51 g/mol
LogP5.95
Rot. Bonds3

About 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol

4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol (PubChem CID 135445548) has the molecular formula C14H10BrCl3N2O and a molecular weight of 408.51 g/mol. Its IUPAC name is 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
PubChem CID135445548
Molecular FormulaC14H10BrCl3N2O
Molecular Weight408.51 g/mol
Exact Mass405.90
IUPAC Name4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
SMILESC/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Br)ccc1O
InChIInChI=1S/C14H10BrCl3N2O/c1-7(10-4-8(15)2-3-13(10)21)19-20-14-11(17)5-9(16)6-12(14)18/h2-6,20-21H,1H3/b19-7+
InChIKeyCFKLMPBXVWYIFK-FBCYGCLPSA-N
XLogP5.95
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
CID 137300721
5-bromo-2-hydroxy-N-(2,4,6-trichlorophenyl)benzamide
CID 107729693
4-bromo-2-[(E)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 135576325
4-bromo-2-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136705021
2,4,6-trichloro-N-[1-(4-chlorophenyl)ethylideneamino]aniline
CID 4291691
2-[(2E)-2-[1-(5-bromo-2-hydroxyphenyl)ethylidene]hydrazinyl]benzoic acid
CID 154810516
2,4,6-trichloro-N-[1-(3,4-dichlorophenyl)ethylideneamino]aniline
CID 3972659
2,4,6-trichloro-N-(1-pyridin-4-ylethylideneamino)aniline
CID 5006880
5-bromo-N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-hydroxybenzamide
CID 6183167
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
1-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]-3-phenylurea
CID 135557700
4-amino-N-[(E)-1-(5-bromo-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135622325

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol (CID 135445548) is 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol is C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol?
The InChIKey is CFKLMPBXVWYIFK-FBCYGCLPSA-N. The full InChI is InChI=1S/C14H10BrCl3N2O/c1-7(10-4-8(15)2-3-13(10)21)19-20-14-11(17)5-9(16)6-12(14)18/h2-6,20-21H,1H3/b19-7+.
What are the key properties of 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol?
4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol has a molecular weight of 408.51 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol is sourced from PubChem (CID 135445548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).