8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine

C17H15Cl2N3O — CID 12569426

IUPAC8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\C(C)C/N=C(/c2ccc(Cl)cc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H15Cl2N3O/c1-10-9-21-16(11-2-4-12(18)5-3-11)14-8-13(19)6-7-15(14)22(23)17(10)20/h2-8,10,20,23H,9H2,1H3/b20-17+,21-16-
InChIKeyVWUQQVJUKCFEHD-OHDIYIDUSA-N
MW348.23 g/mol
LogP4.65
Rot. Bonds1

About 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine

8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine (PubChem CID 12569426) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine.

Molecular Properties

Compound Name8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine
PubChem CID12569426
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\C(C)C/N=C(/c2ccc(Cl)cc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C17H15Cl2N3O/c1-10-9-21-16(11-2-4-12(18)5-3-11)14-8-13(19)6-7-15(14)22(23)17(10)20/h2-8,10,20,23H,9H2,1H3/b20-17+,21-16-
InChIKeyVWUQQVJUKCFEHD-OHDIYIDUSA-N
XLogP4.65
TPSA59.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The IUPAC name of 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine (CID 12569426) is 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine.
What is the SMILES notation for 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The canonical SMILES for 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine is [H]/N=C1\C(C)C/N=C(/c2ccc(Cl)cc2)c2cc(Cl)ccc2N1O.
What is the InChIKey of 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The InChIKey is VWUQQVJUKCFEHD-OHDIYIDUSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c1-10-9-21-16(11-2-4-12(18)5-3-11)14-8-13(19)6-7-15(14)22(23)17(10)20/h2-8,10,20,23H,9H2,1H3/b20-17+,21-16-.
What are the key properties of 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine has a molecular weight of 348.23 g/mol, XLogP of 4.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(4-chlorophenyl)-1-hydroxy-3-methyl-3,4-dihydro-1,5-benzodiazocin-2-imine is sourced from PubChem (CID 12569426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).