3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile

C16H19N3O2 — CID 66961020

IUPAC3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
SMILESCC(C)CN1C(=O)C(C)(C)C(=O)Nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3O2/c1-10(2)9-19-13-6-5-11(8-17)7-12(13)18-14(20)16(3,4)15(19)21/h5-7,10H,9H2,1-4H3,(H,18,20)
InChIKeyPRQBMBXEGMWWMD-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.53
Rot. Bonds2

About 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile

3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66961020) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
PubChem CID66961020
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
SMILESCC(C)CN1C(=O)C(C)(C)C(=O)Nc2cc(C#N)ccc21
InChIInChI=1S/C16H19N3O2/c1-10(2)9-19-13-6-5-11(8-17)7-12(13)18-14(20)16(3,4)15(19)21/h5-7,10H,9H2,1-4H3,(H,18,20)
InChIKeyPRQBMBXEGMWWMD-UHFFFAOYSA-N
XLogP2.53
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile (CID 66961020) is 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile is CC(C)CN1C(=O)C(C)(C)C(=O)Nc2cc(C#N)ccc21.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is PRQBMBXEGMWWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-10(2)9-19-13-6-5-11(8-17)7-12(13)18-14(20)16(3,4)15(19)21/h5-7,10H,9H2,1-4H3,(H,18,20).
What are the key properties of 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66961020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).