8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine

C16H14ClN3O — CID 12569422

IUPAC8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\CC/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C16H14ClN3O/c17-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)19-9-8-15(18)20(14)21/h1-7,10,18,21H,8-9H2/b18-15+,19-16-
InChIKeyKJVAUDCEOIGRBE-IFUIVXKFSA-N
MW299.76 g/mol
LogP3.75
Rot. Bonds1

About 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine

8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine (PubChem CID 12569422) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine.

Molecular Properties

Compound Name8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
PubChem CID12569422
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine
SMILES[H]/N=C1\CC/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O
InChIInChI=1S/C16H14ClN3O/c17-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)19-9-8-15(18)20(14)21/h1-7,10,18,21H,8-9H2/b18-15+,19-16-
InChIKeyKJVAUDCEOIGRBE-IFUIVXKFSA-N
XLogP3.75
TPSA59.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.75
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-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The IUPAC name of 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine (CID 12569422) is 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine.
What is the SMILES notation for 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The canonical SMILES for 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine is [H]/N=C1\CC/N=C(/c2ccccc2)c2cc(Cl)ccc2N1O.
What is the InChIKey of 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
The InChIKey is KJVAUDCEOIGRBE-IFUIVXKFSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-12-6-7-14-13(10-12)16(11-4-2-1-3-5-11)19-9-8-15(18)20(14)21/h1-7,10,18,21H,8-9H2/b18-15+,19-16-.
What are the key properties of 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine?
8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine has a molecular weight of 299.76 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-hydroxy-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-imine is sourced from PubChem (CID 12569422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).