methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate

C12H13BrN2O3 — CID 171809834

IUPACmethyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)NC(=O)CC(C)N2
InChIInChI=1S/C12H13BrN2O3/c1-6-3-10(16)15-9-5-7(12(17)18-2)4-8(13)11(9)14-6/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeySZPZGLUVFTVGSE-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.38
Rot. Bonds1

About methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate

methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate (PubChem CID 171809834) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate
PubChem CID171809834
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namemethyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate
SMILESCOC(=O)c1cc(Br)c2c(c1)NC(=O)CC(C)N2
InChIInChI=1S/C12H13BrN2O3/c1-6-3-10(16)15-9-5-7(12(17)18-2)4-8(13)11(9)14-6/h4-6,14H,3H2,1-2H3,(H,15,16)
InChIKeySZPZGLUVFTVGSE-UHFFFAOYSA-N
XLogP2.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate?
The IUPAC name of methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate (CID 171809834) is methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate?
The canonical SMILES for methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate is COC(=O)c1cc(Br)c2c(c1)NC(=O)CC(C)N2.
What is the InChIKey of methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate?
The InChIKey is SZPZGLUVFTVGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-6-3-10(16)15-9-5-7(12(17)18-2)4-8(13)11(9)14-6/h4-6,14H,3H2,1-2H3,(H,15,16).
What are the key properties of methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate?
methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 2.38, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-8-carboxylate is sourced from PubChem (CID 171809834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).