5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile

C14H15N3O2 — CID 66960512

IUPAC5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C14H15N3O2/c1-4-17-11-7-9(8-15)5-6-10(11)16-12(18)14(2,3)13(17)19/h5-7H,4H2,1-3H3,(H,16,18)
InChIKeyYDOOICFZQAKQNF-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds1

About 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile

5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66960512) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
PubChem CID66960512
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2ccc(C#N)cc21
InChIInChI=1S/C14H15N3O2/c1-4-17-11-7-9(8-15)5-6-10(11)16-12(18)14(2,3)13(17)19/h5-7H,4H2,1-3H3,(H,16,18)
InChIKeyYDOOICFZQAKQNF-UHFFFAOYSA-N
XLogP1.89
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.89
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 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile (CID 66960512) is 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile is CCN1C(=O)C(C)(C)C(=O)Nc2ccc(C#N)cc21.
What is the InChIKey of 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is YDOOICFZQAKQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-17-11-7-9(8-15)5-6-10(11)16-12(18)14(2,3)13(17)19/h5-7H,4H2,1-3H3,(H,16,18).
What are the key properties of 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile?
5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-2,4-dioxo-1H-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66960512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).