4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol

C13H9Cl4N3O — CID 135582466

IUPAC4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
SMILESC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C13H9Cl4N3O/c1-6(8-4-7(14)2-3-11(8)21)19-20-13-10(16)5-9(15)12(17)18-13/h2-5,21H,1H3,(H,18,20)/b19-6+
InChIKeyRGSCJNUMZQEXHH-KPSZGOFPSA-N
MW365.05 g/mol
LogP5.24
Rot. Bonds3

About 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol

4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol (PubChem CID 135582466) has the molecular formula C13H9Cl4N3O and a molecular weight of 365.05 g/mol. Its IUPAC name is 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
PubChem CID135582466
Molecular FormulaC13H9Cl4N3O
Molecular Weight365.05 g/mol
Exact Mass362.95
IUPAC Name4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
SMILESC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1cc(Cl)ccc1O
InChIInChI=1S/C13H9Cl4N3O/c1-6(8-4-7(14)2-3-11(8)21)19-20-13-10(16)5-9(15)12(17)18-13/h2-5,21H,1H3,(H,18,20)/b19-6+
InChIKeyRGSCJNUMZQEXHH-KPSZGOFPSA-N
XLogP5.24
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.05
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol
CID 135758735
3,5,6-trichloro-4-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]pyridine-2-carboxylic acid
CID 135582492
4-chloro-2-[N-[1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-C-methylcarbonimidoyl]phenol
CID 3406457
2-[(2E)-2-[1-(5-chloro-2-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824258
2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-4-methoxyphenol
CID 135811285
methyl N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]carbamodithioate
CID 135458125
3,4-dichloro-N-[(Z)-1-[5-chloro-2-(methylamino)phenyl]ethylideneamino]aniline
CID 91183805
4-bromo-2-[(E)-C-methyl-N-(2,4,6-trichloroanilino)carbonimidoyl]phenol
CID 135445548
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 135578375
3,5,6-trichloro-N-[(E)-1-(4-cyclopentylsulfonylphenyl)ethylideneamino]pyridin-2-amine
CID 96996132
1-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-prop-2-enylthiourea
CID 135731090
4-chloro-2-[(Z)-C-methyl-N-(1,2,4-triazol-4-yl)carbonimidoyl]phenol
CID 136790526

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol?
The IUPAC name of 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol (CID 135582466) is 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol.
What is the SMILES notation for 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol?
The canonical SMILES for 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol is C/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol?
The InChIKey is RGSCJNUMZQEXHH-KPSZGOFPSA-N. The full InChI is InChI=1S/C13H9Cl4N3O/c1-6(8-4-7(14)2-3-11(8)21)19-20-13-10(16)5-9(15)12(17)18-13/h2-5,21H,1H3,(H,18,20)/b19-6+.
What are the key properties of 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol?
4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol has a molecular weight of 365.05 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol is sourced from PubChem (CID 135582466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).