3-iodo-3-methyl-1,2-benzodiazepine

C10H9IN2 — CID 143248631

IUPAC3-iodo-3-methyl-1,2-benzodiazepine
SMILESCC1(I)C=Cc2ccccc2N=N1
InChIInChI=1S/C10H9IN2/c1-10(11)7-6-8-4-2-3-5-9(8)12-13-10/h2-7H,1H3
InChIKeyINQNCDPUIPGTSB-UHFFFAOYSA-N
MW284.10 g/mol
LogP3.95
Rot. Bonds

About 3-iodo-3-methyl-1,2-benzodiazepine

3-iodo-3-methyl-1,2-benzodiazepine (PubChem CID 143248631) has the molecular formula C10H9IN2 and a molecular weight of 284.10 g/mol. Its IUPAC name is 3-iodo-3-methyl-1,2-benzodiazepine.

Molecular Properties

Compound Name3-iodo-3-methyl-1,2-benzodiazepine
PubChem CID143248631
Molecular FormulaC10H9IN2
Molecular Weight284.10 g/mol
Exact Mass283.98
IUPAC Name3-iodo-3-methyl-1,2-benzodiazepine
SMILESCC1(I)C=Cc2ccccc2N=N1
InChIInChI=1S/C10H9IN2/c1-10(11)7-6-8-4-2-3-5-9(8)12-13-10/h2-7H,1H3
InChIKeyINQNCDPUIPGTSB-UHFFFAOYSA-N
XLogP3.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.10
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-3-methyl-1,2-benzodiazepine?
The IUPAC name of 3-iodo-3-methyl-1,2-benzodiazepine (CID 143248631) is 3-iodo-3-methyl-1,2-benzodiazepine.
What is the SMILES notation for 3-iodo-3-methyl-1,2-benzodiazepine?
The canonical SMILES for 3-iodo-3-methyl-1,2-benzodiazepine is CC1(I)C=Cc2ccccc2N=N1.
What is the InChIKey of 3-iodo-3-methyl-1,2-benzodiazepine?
The InChIKey is INQNCDPUIPGTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IN2/c1-10(11)7-6-8-4-2-3-5-9(8)12-13-10/h2-7H,1H3.
What are the key properties of 3-iodo-3-methyl-1,2-benzodiazepine?
3-iodo-3-methyl-1,2-benzodiazepine has a molecular weight of 284.10 g/mol, XLogP of 3.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3-methyl-1,2-benzodiazepine is sourced from PubChem (CID 143248631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).