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

C12H14N2O3 — CID 115098831

IUPACmethyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC(C)C(=O)N2
InChIInChI=1S/C12H14N2O3/c1-7-6-13-10-5-8(12(16)17-2)3-4-9(10)14-11(7)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyIRZRMJYQNUFQRE-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.47
Rot. Bonds1

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

methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate (PubChem CID 115098831) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
PubChem CID115098831
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NCC(C)C(=O)N2
InChIInChI=1S/C12H14N2O3/c1-7-6-13-10-5-8(12(16)17-2)3-4-9(10)14-11(7)15/h3-5,7,13H,6H2,1-2H3,(H,14,15)
InChIKeyIRZRMJYQNUFQRE-UHFFFAOYSA-N
XLogP1.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate (CID 115098831) is methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate is COC(=O)c1ccc2c(c1)NCC(C)C(=O)N2.
What is the InChIKey of methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
The InChIKey is IRZRMJYQNUFQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-7-6-13-10-5-8(12(16)17-2)3-4-9(10)14-11(7)15/h3-5,7,13H,6H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate?
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate is sourced from PubChem (CID 115098831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).