2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one

C13H8Cl3NO2 — CID 171384065

IUPAC2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)cc(Cl)c1O
InChIInChI=1S/C13H8Cl3NO2/c1-6-2-7(3-9(14)12(6)18)17-8-4-10(15)13(19)11(16)5-8/h2-5,18H,1H3
InChIKeyREAUCAXLAOTSPS-UHFFFAOYSA-N
MW316.57 g/mol
LogP4.25
Rot. Bonds1

About 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one

2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one (PubChem CID 171384065) has the molecular formula C13H8Cl3NO2 and a molecular weight of 316.57 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one
PubChem CID171384065
Molecular FormulaC13H8Cl3NO2
Molecular Weight316.57 g/mol
Exact Mass314.96
IUPAC Name2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one
SMILESCc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)cc(Cl)c1O
InChIInChI=1S/C13H8Cl3NO2/c1-6-2-7(3-9(14)12(6)18)17-8-4-10(15)13(19)11(16)5-8/h2-5,18H,1H3
InChIKeyREAUCAXLAOTSPS-UHFFFAOYSA-N
XLogP4.25
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.57
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one (CID 171384065) is 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one is Cc1cc(N=C2C=C(Cl)C(=O)C(Cl)=C2)cc(Cl)c1O.
What is the InChIKey of 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one?
The InChIKey is REAUCAXLAOTSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO2/c1-6-2-7(3-9(14)12(6)18)17-8-4-10(15)13(19)11(16)5-8/h2-5,18H,1H3.
What are the key properties of 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one?
2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one has a molecular weight of 316.57 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-chloro-4-hydroxy-5-methylphenyl)iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 171384065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).