methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate

C13H16N2O3 — CID 11770765

IUPACmethyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate
SMILESCOC(=O)CC1Nc2ccccc2CN(C)C1=O
InChIInChI=1S/C13H16N2O3/c1-15-8-9-5-3-4-6-10(9)14-11(13(15)17)7-12(16)18-2/h3-6,11,14H,7-8H2,1-2H3
InChIKeyOCJURJNFLYOSLL-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.00
Rot. Bonds2

About methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate

methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate (PubChem CID 11770765) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate
PubChem CID11770765
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate
SMILESCOC(=O)CC1Nc2ccccc2CN(C)C1=O
InChIInChI=1S/C13H16N2O3/c1-15-8-9-5-3-4-6-10(9)14-11(13(15)17)7-12(16)18-2/h3-6,11,14H,7-8H2,1-2H3
InChIKeyOCJURJNFLYOSLL-UHFFFAOYSA-N
XLogP1.00
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate?
The IUPAC name of methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate (CID 11770765) is methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate?
The canonical SMILES for methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate is COC(=O)CC1Nc2ccccc2CN(C)C1=O.
What is the InChIKey of methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate?
The InChIKey is OCJURJNFLYOSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15-8-9-5-3-4-6-10(9)14-11(13(15)17)7-12(16)18-2/h3-6,11,14H,7-8H2,1-2H3.
What are the key properties of methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate?
methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate has a molecular weight of 248.28 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate is sourced from PubChem (CID 11770765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).