potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

C16H10ClKN2O3 — CID 23691043

IUPACpotassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
SMILESO=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+]
InChIInChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1
InChIKeyULEUKTXFAJZAAV-UHFFFAOYSA-M
MW352.82 g/mol
LogP-1.75
Rot. Bonds2

About potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate

potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate (PubChem CID 23691043) has the molecular formula C16H10ClKN2O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate.

Molecular Properties

Compound Namepotassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
PubChem CID23691043
Molecular FormulaC16H10ClKN2O3
Molecular Weight352.82 g/mol
Exact Mass352.00
IUPAC Namepotassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate
SMILESO=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+]
InChIInChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1
InChIKeyULEUKTXFAJZAAV-UHFFFAOYSA-M
XLogP-1.75
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
The IUPAC name of potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate (CID 23691043) is potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate.
What is the SMILES notation for potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
The canonical SMILES for potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate is O=C([O-])C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O.[K+].
What is the InChIKey of potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
The InChIKey is ULEUKTXFAJZAAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11ClN2O3.K/c17-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)19-14(16(21)22)15(20)18-12;/h1-8,14H,(H,18,20)(H,21,22);/q;+1/p-1.
What are the key properties of potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate?
potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate has a molecular weight of 352.82 g/mol, XLogP of -1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepine-3-carboxylate is sourced from PubChem (CID 23691043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).