2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid

C16H16N2O4S — CID 43834890

IUPAC2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid
SMILESCC1=Nc2ccccc2N=C(c2ccccc2)C1.O=S(=O)(O)O
InChIInChI=1S/C16H14N2.H2O4S/c1-12-11-16(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-12;1-5(2,3)4/h2-10H,11H2,1H3;(H2,1,2,3,4)
InChIKeyKLZBDAVYJPMBGW-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.65
Rot. Bonds1

About 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid

2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid (PubChem CID 43834890) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid.

Molecular Properties

Compound Name2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid
PubChem CID43834890
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid
SMILESCC1=Nc2ccccc2N=C(c2ccccc2)C1.O=S(=O)(O)O
InChIInChI=1S/C16H14N2.H2O4S/c1-12-11-16(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-12;1-5(2,3)4/h2-10H,11H2,1H3;(H2,1,2,3,4)
InChIKeyKLZBDAVYJPMBGW-UHFFFAOYSA-N
XLogP3.65
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid?
The IUPAC name of 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid (CID 43834890) is 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid.
What is the SMILES notation for 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid?
The canonical SMILES for 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid is CC1=Nc2ccccc2N=C(c2ccccc2)C1.O=S(=O)(O)O.
What is the InChIKey of 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid?
The InChIKey is KLZBDAVYJPMBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2.H2O4S/c1-12-11-16(13-7-3-2-4-8-13)18-15-10-6-5-9-14(15)17-12;1-5(2,3)4/h2-10H,11H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid?
2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid has a molecular weight of 332.38 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-phenyl-3H-1,5-benzodiazepine;sulfuric acid is sourced from PubChem (CID 43834890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).