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

C12H14N2O3 — CID 3645388

IUPACmethyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
SMILESCOC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C12H14N2O3/c1-8-7-11(15)13-9-5-3-4-6-10(9)14(8)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyQTQYSOSHLWIANT-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.99
Rot. Bonds

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

methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate (PubChem CID 3645388) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
PubChem CID3645388
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Namemethyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
SMILESCOC(=O)N1c2ccccc2NC(=O)CC1C
InChIInChI=1S/C12H14N2O3/c1-8-7-11(15)13-9-5-3-4-6-10(9)14(8)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,13,15)
InChIKeyQTQYSOSHLWIANT-UHFFFAOYSA-N
XLogP1.99
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate (CID 3645388) is methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate is COC(=O)N1c2ccccc2NC(=O)CC1C.
What is the InChIKey of methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
The InChIKey is QTQYSOSHLWIANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8-7-11(15)13-9-5-3-4-6-10(9)14(8)12(16)17-2/h3-6,8H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate?
methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate has a molecular weight of 234.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate is sourced from PubChem (CID 3645388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).