1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine

C16H15ClN2 — CID 154176145

IUPAC1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESCC1CN(Cl)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C16H15ClN2/c1-12-11-19(17)15-10-6-5-9-14(15)16(18-12)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyGDIGIFBAYGLCSJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.89
Rot. Bonds1

About 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine

1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine (PubChem CID 154176145) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine.

Molecular Properties

Compound Name1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
PubChem CID154176145
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine
SMILESCC1CN(Cl)c2ccccc2C(c2ccccc2)=N1
InChIInChI=1S/C16H15ClN2/c1-12-11-19(17)15-10-6-5-9-14(15)16(18-12)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3
InChIKeyGDIGIFBAYGLCSJ-UHFFFAOYSA-N
XLogP3.89
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The IUPAC name of 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine (CID 154176145) is 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine.
What is the SMILES notation for 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The canonical SMILES for 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine is CC1CN(Cl)c2ccccc2C(c2ccccc2)=N1.
What is the InChIKey of 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
The InChIKey is GDIGIFBAYGLCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-12-11-19(17)15-10-6-5-9-14(15)16(18-12)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3.
What are the key properties of 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine?
1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine has a molecular weight of 270.76 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepine is sourced from PubChem (CID 154176145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).