1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

C14H15N3O2 — CID 66959917

IUPAC1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-14(2)12(18)16(3)10-6-5-9(8-15)7-11(10)17(4)13(14)19/h5-7H,1-4H3
InChIKeyUJLRAVYLSKWLCZ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.52
Rot. Bonds

About 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile

1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66959917) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
PubChem CID66959917
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile
SMILESCN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-14(2)12(18)16(3)10-6-5-9(8-15)7-11(10)17(4)13(14)19/h5-7H,1-4H3
InChIKeyUJLRAVYLSKWLCZ-UHFFFAOYSA-N
XLogP1.52
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.52
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 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile (CID 66959917) is 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is CN1C(=O)C(C)(C)C(=O)N(C)c2cc(C#N)ccc21.
What is the InChIKey of 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is UJLRAVYLSKWLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-14(2)12(18)16(3)10-6-5-9(8-15)7-11(10)17(4)13(14)19/h5-7H,1-4H3.
What are the key properties of 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile?
1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3,5-tetramethyl-2,4-dioxo-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66959917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).