1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one

C13H16N2O2 — CID 777855

IUPAC1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCN1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C13H16N2O2/c1-3-14-11-6-4-5-7-12(11)15(10(2)16)9-8-13(14)17/h4-7H,3,8-9H2,1-2H3
InChIKeyTXADLQYXCCOWCB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.80
Rot. Bonds1

About 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one

1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 777855) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID777855
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCN1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C13H16N2O2/c1-3-14-11-6-4-5-7-12(11)15(10(2)16)9-8-13(14)17/h4-7H,3,8-9H2,1-2H3
InChIKeyTXADLQYXCCOWCB-UHFFFAOYSA-N
XLogP1.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 777855) is 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one is CCN1C(=O)CCN(C(C)=O)c2ccccc21.
What is the InChIKey of 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is TXADLQYXCCOWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-14-11-6-4-5-7-12(11)15(10(2)16)9-8-13(14)17/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 232.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-ethyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 777855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).