3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile

C14H8Cl4N2O2 — CID 21045192

IUPAC3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
SMILESN#Cc1cc(NCOc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C14H8Cl4N2O2/c15-8-2-11(17)14(12(18)3-8)22-6-20-9-1-7(5-19)13(21)10(16)4-9/h1-4,20-21H,6H2
InChIKeyMXNPMPHSTVYEBT-UHFFFAOYSA-N
MW378.04 g/mol
LogP5.33
Rot. Bonds4

About 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile

3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile (PubChem CID 21045192) has the molecular formula C14H8Cl4N2O2 and a molecular weight of 378.04 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
PubChem CID21045192
Molecular FormulaC14H8Cl4N2O2
Molecular Weight378.04 g/mol
Exact Mass375.93
IUPAC Name3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile
SMILESN#Cc1cc(NCOc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c1O
InChIInChI=1S/C14H8Cl4N2O2/c15-8-2-11(17)14(12(18)3-8)22-6-20-9-1-7(5-19)13(21)10(16)4-9/h1-4,20-21H,6H2
InChIKeyMXNPMPHSTVYEBT-UHFFFAOYSA-N
XLogP5.33
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.04
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-4-hydroxyanilino)methyl]benzonitrile
CID 107936058
3,5-dichloro-N-(3-cyano-4-propan-2-yloxyphenyl)-2-hydroxybenzenesulfonamide
CID 167899475
3-chloro-5-[2-(4-ethoxyphenyl)propan-2-yl]-2-hydroxybenzonitrile
CID 155702096
3,5-dichloro-4-[3-(2,4,6-trichlorophenoxy)propoxy]phenol
CID 54396483
5-chloro-3-cyano-2-hydroxybenzoic acid
CID 130981649
4-[(4-aminophenoxy)methylamino]-2-chloro-6-methylphenol
CID 91441346
4-[(3,5-dichloro-4-hydroxyanilino)methyl]-3,5-difluorobenzonitrile
CID 107679307
2,3-dihydroxy-5-(2,4,6-trichlorophenyl)sulfonylbenzonitrile
CID 143476608
2,6-dichloro-4-(ethylamino)phenol
CID 82550826
(3-chloro-4-cyanophenyl)cyanamide
CID 62481646
methyl 3-chloro-5-cyano-4-ethoxybenzoate
CID 167091624
2,3,5-trichlorobenzonitrile
CID 19800061

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile (CID 21045192) is 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile is N#Cc1cc(NCOc2c(Cl)cc(Cl)cc2Cl)cc(Cl)c1O.
What is the InChIKey of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
The InChIKey is MXNPMPHSTVYEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl4N2O2/c15-8-2-11(17)14(12(18)3-8)22-6-20-9-1-7(5-19)13(21)10(16)4-9/h1-4,20-21H,6H2.
What are the key properties of 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile?
3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile has a molecular weight of 378.04 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-5-[(2,4,6-trichlorophenoxy)methylamino]benzonitrile is sourced from PubChem (CID 21045192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).