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

C17H21N3O2 — CID 66959885

IUPAC3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCC(C)CN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C17H21N3O2/c1-11(2)10-20-13-7-6-12(9-18)8-14(13)19(5)15(21)17(3,4)16(20)22/h6-8,11H,10H2,1-5H3
InChIKeySLYSXKBYUQWDIE-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.55
Rot. Bonds2

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

3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66959885) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
PubChem CID66959885
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCC(C)CN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C17H21N3O2/c1-11(2)10-20-13-7-6-12(9-18)8-14(13)19(5)15(21)17(3,4)16(20)22/h6-8,11H,10H2,1-5H3
InChIKeySLYSXKBYUQWDIE-UHFFFAOYSA-N
XLogP2.55
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.55
H-Bond Donors ≤ 50
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 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (CID 66959885) is 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is CC(C)CN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21.
What is the InChIKey of 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is SLYSXKBYUQWDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(2)10-20-13-7-6-12(9-18)8-14(13)19(5)15(21)17(3,4)16(20)22/h6-8,11H,10H2,1-5H3.
What are the key properties of 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trimethyl-1-(2-methylpropyl)-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66959885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).