methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate

C11H9BrN2O3 — CID 11150643

IUPACmethyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate
SMILESCOC(=O)C1=NCC(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C11H9BrN2O3/c1-17-11(16)10-7-4-6(12)2-3-8(7)14-9(15)5-13-10/h2-4H,5H2,1H3,(H,14,15)
InChIKeyPSMXOCQROPLOIB-UHFFFAOYSA-N
MW297.11 g/mol
LogP1.36
Rot. Bonds1

About methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate

methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate (PubChem CID 11150643) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate
PubChem CID11150643
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Namemethyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate
SMILESCOC(=O)C1=NCC(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C11H9BrN2O3/c1-17-11(16)10-7-4-6(12)2-3-8(7)14-9(15)5-13-10/h2-4H,5H2,1H3,(H,14,15)
InChIKeyPSMXOCQROPLOIB-UHFFFAOYSA-N
XLogP1.36
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

acetylene;7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;methyl propanoate
CID 142028878
methyl 4-bromo-2-(1,2-dihydroquinazolin-4-yl)benzoate
CID 175275759
methyl 2-(7-bromo-3-oxo-2,4-dihydroquinoxalin-1-yl)acetate
CID 117030355
methyl 5-bromo-2-methyl-1,3-dihydroindole-2-carboxylate
CID 117193320
methyl 3-(5-bromo-2-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 82635283
methyl 2-(4-bromophenyl)-6-oxo-2,3-dihydro-1H-pyrazine-5-carboxylate
CID 59417113
methyl (3S)-7-bromo-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 41493740
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 3-methylidene-2-oxo-1H-indole-5-carboxylate
CID 59474018
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 2-oxo-1,3-dihydropyrrolo[3,2-b]pyridine-5-carboxylate
CID 74890491
methyl 2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 10401600

Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate?
The IUPAC name of methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate (CID 11150643) is methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate is COC(=O)C1=NCC(=O)Nc2ccc(Br)cc21.
What is the InChIKey of methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate?
The InChIKey is PSMXOCQROPLOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c1-17-11(16)10-7-4-6(12)2-3-8(7)14-9(15)5-13-10/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate?
methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate has a molecular weight of 297.11 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2-oxo-1,3-dihydro-1,4-benzodiazepine-5-carboxylate is sourced from PubChem (CID 11150643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).