5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile

C13H16N4O — CID 84631294

IUPAC5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)CCN(CCN)c2cc(C#N)ccc21
InChIInChI=1S/C13H16N4O/c1-16-11-3-2-10(9-15)8-12(11)17(7-5-14)6-4-13(16)18/h2-3,8H,4-7,14H2,1H3
InChIKeyBVOCEDHEPZOALA-UHFFFAOYSA-N
MW244.30 g/mol
LogP0.69
Rot. Bonds2

About 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile

5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile (PubChem CID 84631294) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
PubChem CID84631294
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)CCN(CCN)c2cc(C#N)ccc21
InChIInChI=1S/C13H16N4O/c1-16-11-3-2-10(9-15)8-12(11)17(7-5-14)6-4-13(16)18/h2-3,8H,4-7,14H2,1H3
InChIKeyBVOCEDHEPZOALA-UHFFFAOYSA-N
XLogP0.69
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile (CID 84631294) is 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile is CN1C(=O)CCN(CCN)c2cc(C#N)ccc21.
What is the InChIKey of 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is BVOCEDHEPZOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-16-11-3-2-10(9-15)8-12(11)17(7-5-14)6-4-13(16)18/h2-3,8H,4-7,14H2,1H3.
What are the key properties of 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile?
5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 244.30 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 84631294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).