ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate

C13H14N2O3 — CID 663767

IUPACethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)Nc2ccccc2N1
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)8-9-7-12(16)15-11-6-4-3-5-10(11)14-9/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyNDGDBPDXUSFOML-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.89
Rot. Bonds3

About ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate

ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate (PubChem CID 663767) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate
PubChem CID663767
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate
SMILESCCOC(=O)CC1=CC(=O)Nc2ccccc2N1
InChIInChI=1S/C13H14N2O3/c1-2-18-13(17)8-9-7-12(16)15-11-6-4-3-5-10(11)14-9/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyNDGDBPDXUSFOML-UHFFFAOYSA-N
XLogP1.89
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate?
The IUPAC name of ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate (CID 663767) is ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate?
The canonical SMILES for ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate is CCOC(=O)CC1=CC(=O)Nc2ccccc2N1.
What is the InChIKey of ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate?
The InChIKey is NDGDBPDXUSFOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-2-18-13(17)8-9-7-12(16)15-11-6-4-3-5-10(11)14-9/h3-7,14H,2,8H2,1H3,(H,15,16).
What are the key properties of ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate?
ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate has a molecular weight of 246.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxo-1,5-dihydro-1,5-benzodiazepin-4-yl)acetate is sourced from PubChem (CID 663767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).