8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one

C13H17BrN2O — CID 84644419

IUPAC8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(Br)cc2c1NCC(C)(C)C(=O)N2C
InChIInChI=1S/C13H17BrN2O/c1-8-5-9(14)6-10-11(8)15-7-13(2,3)12(17)16(10)4/h5-6,15H,7H2,1-4H3
InChIKeyOFSRKXAGNOAOTE-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.17
Rot. Bonds

About 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one

8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one (PubChem CID 84644419) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one
PubChem CID84644419
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one
SMILESCc1cc(Br)cc2c1NCC(C)(C)C(=O)N2C
InChIInChI=1S/C13H17BrN2O/c1-8-5-9(14)6-10-11(8)15-7-13(2,3)12(17)16(10)4/h5-6,15H,7H2,1-4H3
InChIKeyOFSRKXAGNOAOTE-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one (CID 84644419) is 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one is Cc1cc(Br)cc2c1NCC(C)(C)C(=O)N2C.
What is the InChIKey of 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is OFSRKXAGNOAOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-5-9(14)6-10-11(8)15-7-13(2,3)12(17)16(10)4/h5-6,15H,7H2,1-4H3.
What are the key properties of 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one?
8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 297.20 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,3,3,6-tetramethyl-4,5-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 84644419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).