3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile

C11H11N3O — CID 104720264

IUPAC3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
SMILESCC1CNc2cccc(C#N)c2NC1=O
InChIInChI=1S/C11H11N3O/c1-7-6-13-9-4-2-3-8(5-12)10(9)14-11(7)15/h2-4,7,13H,6H2,1H3,(H,14,15)
InChIKeyFUZKSVJBAJYRLH-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.56
Rot. Bonds

About 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile

3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile (PubChem CID 104720264) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile.

Molecular Properties

Compound Name3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
PubChem CID104720264
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
SMILESCC1CNc2cccc(C#N)c2NC1=O
InChIInChI=1S/C11H11N3O/c1-7-6-13-9-4-2-3-8(5-12)10(9)14-11(7)15/h2-4,7,13H,6H2,1H3,(H,14,15)
InChIKeyFUZKSVJBAJYRLH-UHFFFAOYSA-N
XLogP1.56
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
The IUPAC name of 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile (CID 104720264) is 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile.
What is the SMILES notation for 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
The canonical SMILES for 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile is CC1CNc2cccc(C#N)c2NC1=O.
What is the InChIKey of 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
The InChIKey is FUZKSVJBAJYRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-7-6-13-9-4-2-3-8(5-12)10(9)14-11(7)15/h2-4,7,13H,6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile?
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile has a molecular weight of 201.23 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile is sourced from PubChem (CID 104720264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).