4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine

C17H14Cl2N2 — CID 685576

IUPAC4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3N=C(C(Cl)Cl)C2)cc1
InChIInChI=1S/C17H14Cl2N2/c1-11-6-8-12(9-7-11)15-10-16(17(18)19)21-14-5-3-2-4-13(14)20-15/h2-9,17H,10H2,1H3
InChIKeySXTHRXQRBXWCJH-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.40
Rot. Bonds2

About 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine

4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine (PubChem CID 685576) has the molecular formula C17H14Cl2N2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine
PubChem CID685576
Molecular FormulaC17H14Cl2N2
Molecular Weight317.22 g/mol
Exact Mass316.05
IUPAC Name4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3N=C(C(Cl)Cl)C2)cc1
InChIInChI=1S/C17H14Cl2N2/c1-11-6-8-12(9-7-11)15-10-16(17(18)19)21-14-5-3-2-4-13(14)20-15/h2-9,17H,10H2,1H3
InChIKeySXTHRXQRBXWCJH-UHFFFAOYSA-N
XLogP5.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine?
The IUPAC name of 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine (CID 685576) is 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine is Cc1ccc(C2=Nc3ccccc3N=C(C(Cl)Cl)C2)cc1.
What is the InChIKey of 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine?
The InChIKey is SXTHRXQRBXWCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2/c1-11-6-8-12(9-7-11)15-10-16(17(18)19)21-14-5-3-2-4-13(14)20-15/h2-9,17H,10H2,1H3.
What are the key properties of 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine?
4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine has a molecular weight of 317.22 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-2-(4-methylphenyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 685576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).