7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride

C15H13Cl2N3O — CID 12569591

IUPAC7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride
SMILESCl.[H]/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
InChIInChI=1S/C15H12ClN3O.ClH/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13;/h1-8,17,20H,9H2;1H/b17-14-;
InChIKeyGINCZJQEGDBNGJ-SBBUSYCLSA-N
MW322.19 g/mol
LogP2.22
Rot. Bonds1

About 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride

7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride (PubChem CID 12569591) has the molecular formula C15H13Cl2N3O and a molecular weight of 322.19 g/mol. Its IUPAC name is 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride.

Molecular Properties

Compound Name7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride
PubChem CID12569591
Molecular FormulaC15H13Cl2N3O
Molecular Weight322.19 g/mol
Exact Mass321.04
IUPAC Name7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride
SMILESCl.[H]/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1
InChIInChI=1S/C15H12ClN3O.ClH/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13;/h1-8,17,20H,9H2;1H/b17-14-;
InChIKeyGINCZJQEGDBNGJ-SBBUSYCLSA-N
XLogP2.22
TPSA59.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 52.22
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 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride?
The IUPAC name of 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride (CID 12569591) is 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride.
What is the SMILES notation for 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride?
The canonical SMILES for 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride is Cl.[H]/N=C1/CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1.
What is the InChIKey of 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride?
The InChIKey is GINCZJQEGDBNGJ-SBBUSYCLSA-N. The full InChI is InChI=1S/C15H12ClN3O.ClH/c16-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)19(20)9-14(17)18-13;/h1-8,17,20H,9H2;1H/b17-14-;.
What are the key properties of 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride?
7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride has a molecular weight of 322.19 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine;hydrochloride is sourced from PubChem (CID 12569591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).