8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

C13H11Cl2N3O — CID 10469808

IUPAC8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O
InChIInChI=1S/C13H11Cl2N3O/c1-17-6-12-10(5-14)16-7-18(12)11-3-2-8(15)4-9(11)13(17)19/h2-4,7H,5-6H2,1H3
InChIKeyYRUBZMJUTFFYRW-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.85
Rot. Bonds1

About 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one

8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (PubChem CID 10469808) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
PubChem CID10469808
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one
SMILESCN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O
InChIInChI=1S/C13H11Cl2N3O/c1-17-6-12-10(5-14)16-7-18(12)11-3-2-8(15)4-9(11)13(17)19/h2-4,7H,5-6H2,1H3
InChIKeyYRUBZMJUTFFYRW-UHFFFAOYSA-N
XLogP2.85
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The IUPAC name of 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one (CID 10469808) is 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one.
What is the SMILES notation for 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The canonical SMILES for 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is CN1Cc2c(CCl)ncn2-c2ccc(Cl)cc2C1=O.
What is the InChIKey of 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
The InChIKey is YRUBZMJUTFFYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c1-17-6-12-10(5-14)16-7-18(12)11-3-2-8(15)4-9(11)13(17)19/h2-4,7H,5-6H2,1H3.
What are the key properties of 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one?
8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one has a molecular weight of 296.16 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(chloromethyl)-5-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10469808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).