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

C16H12Cl2N2 — CID 685597

IUPAC4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine
SMILESClC(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C16H12Cl2N2/c17-16(18)15-10-14(11-6-2-1-3-7-11)19-12-8-4-5-9-13(12)20-15/h1-9,16H,10H2
InChIKeyCRMYHVCYBHKWRQ-UHFFFAOYSA-N
MW303.19 g/mol
LogP5.09
Rot. Bonds2

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

4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine (PubChem CID 685597) has the molecular formula C16H12Cl2N2 and a molecular weight of 303.19 g/mol. Its IUPAC name is 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine
PubChem CID685597
Molecular FormulaC16H12Cl2N2
Molecular Weight303.19 g/mol
Exact Mass302.04
IUPAC Name4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine
SMILESClC(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1
InChIInChI=1S/C16H12Cl2N2/c17-16(18)15-10-14(11-6-2-1-3-7-11)19-12-8-4-5-9-13(12)20-15/h1-9,16H,10H2
InChIKeyCRMYHVCYBHKWRQ-UHFFFAOYSA-N
XLogP5.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.19
LogP ≤ 55.09
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-phenyl-3H-1,5-benzodiazepine?
The IUPAC name of 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine (CID 685597) is 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine.
What is the SMILES notation for 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine?
The canonical SMILES for 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine is ClC(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1.
What is the InChIKey of 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine?
The InChIKey is CRMYHVCYBHKWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2/c17-16(18)15-10-14(11-6-2-1-3-7-11)19-12-8-4-5-9-13(12)20-15/h1-9,16H,10H2.
What are the key properties of 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine?
4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine has a molecular weight of 303.19 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dichloromethyl)-2-phenyl-3H-1,5-benzodiazepine is sourced from PubChem (CID 685597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).