potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride

C16H13ClKN3O3 — CID 67873195

IUPACpotassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.[Cl-].[K+]
InChIInChI=1S/C16H13N3O3.ClH.K/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11;;/h2-9H,10H2,1H3;1H;/q;;+1/p-1
InChIKeyLTGQBPJHFVIKGO-UHFFFAOYSA-M
MW369.85 g/mol
LogP-3.58
Rot. Bonds2

About potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride

potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride (PubChem CID 67873195) has the molecular formula C16H13ClKN3O3 and a molecular weight of 369.85 g/mol. Its IUPAC name is potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride.

Molecular Properties

Compound Namepotassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
PubChem CID67873195
Molecular FormulaC16H13ClKN3O3
Molecular Weight369.85 g/mol
Exact Mass369.03
IUPAC Namepotassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride
SMILESCN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.[Cl-].[K+]
InChIInChI=1S/C16H13N3O3.ClH.K/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11;;/h2-9H,10H2,1H3;1H;/q;;+1/p-1
InChIKeyLTGQBPJHFVIKGO-UHFFFAOYSA-M
XLogP-3.58
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 5-3.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride?
The IUPAC name of potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride (CID 67873195) is potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride.
What is the SMILES notation for potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride?
The canonical SMILES for potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride is CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21.[Cl-].[K+].
What is the InChIKey of potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride?
The InChIKey is LTGQBPJHFVIKGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13N3O3.ClH.K/c1-18-14-8-7-12(19(21)22)9-13(14)16(17-10-15(18)20)11-5-3-2-4-6-11;;/h2-9H,10H2,1H3;1H;/q;;+1/p-1.
What are the key properties of potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride?
potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride has a molecular weight of 369.85 g/mol, XLogP of -3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-methyl-7-nitro-5-phenyl-3H-1,4-benzodiazepin-2-one;chloride is sourced from PubChem (CID 67873195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).