3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile

C13H15N3O — CID 84625872

IUPAC3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)C(C)(C)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-13(2)8-15-10-5-4-9(7-14)6-11(10)16(3)12(13)17/h4-6,15H,8H2,1-3H3
InChIKeyYRKZJQVMYYDJOE-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.97
Rot. Bonds

About 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile

3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile (PubChem CID 84625872) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile
PubChem CID84625872
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)C(C)(C)CNc2ccc(C#N)cc21
InChIInChI=1S/C13H15N3O/c1-13(2)8-15-10-5-4-9(7-14)6-11(10)16(3)12(13)17/h4-6,15H,8H2,1-3H3
InChIKeyYRKZJQVMYYDJOE-UHFFFAOYSA-N
XLogP1.97
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile (CID 84625872) is 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile is CN1C(=O)C(C)(C)CNc2ccc(C#N)cc21.
What is the InChIKey of 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is YRKZJQVMYYDJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-13(2)8-15-10-5-4-9(7-14)6-11(10)16(3)12(13)17/h4-6,15H,8H2,1-3H3.
What are the key properties of 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile?
3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 229.28 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-4-oxo-1,2-dihydro-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 84625872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).