7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium

C15H11ClN2O — CID 519245

IUPAC7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium
SMILES[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=CC1
InChIInChI=1S/C15H11ClN2O/c16-12-6-7-14-13(10-12)15(18(19)9-8-17-14)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyYIXUNVZJCJYWIW-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.40
Rot. Bonds1

About 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium

7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium (PubChem CID 519245) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium.

Molecular Properties

Compound Name7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium
PubChem CID519245
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium
SMILES[O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=CC1
InChIInChI=1S/C15H11ClN2O/c16-12-6-7-14-13(10-12)15(18(19)9-8-17-14)11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKeyYIXUNVZJCJYWIW-UHFFFAOYSA-N
XLogP3.40
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium?
The IUPAC name of 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium (CID 519245) is 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium.
What is the SMILES notation for 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium?
The canonical SMILES for 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium is [O-][N+]1=C(c2ccccc2)c2cc(Cl)ccc2N=CC1.
What is the InChIKey of 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium?
The InChIKey is YIXUNVZJCJYWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c16-12-6-7-14-13(10-12)15(18(19)9-8-17-14)11-4-2-1-3-5-11/h1-8,10H,9H2.
What are the key properties of 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium?
7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium has a molecular weight of 270.72 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium is sourced from PubChem (CID 519245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).