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

C14H15N3O2 — CID 66960438

IUPAC1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2cc(C#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-4-17-11-6-5-9(8-15)7-10(11)16-12(18)14(2,3)13(17)19/h5-7H,4H2,1-3H3,(H,16,18)
InChIKeyDSFVAUHMKXXRTP-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.89
Rot. Bonds1

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

1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile (PubChem CID 66960438) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile.

Molecular Properties

Compound Name1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
PubChem CID66960438
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
SMILESCCN1C(=O)C(C)(C)C(=O)Nc2cc(C#N)ccc21
InChIInChI=1S/C14H15N3O2/c1-4-17-11-6-5-9(8-15)7-10(11)16-12(18)14(2,3)13(17)19/h5-7H,4H2,1-3H3,(H,16,18)
InChIKeyDSFVAUHMKXXRTP-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 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
The IUPAC name of 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile (CID 66960438) is 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile.
What is the SMILES notation for 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
The canonical SMILES for 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile is CCN1C(=O)C(C)(C)C(=O)Nc2cc(C#N)ccc21.
What is the InChIKey of 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
The InChIKey is DSFVAUHMKXXRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-17-11-6-5-9(8-15)7-10(11)16-12(18)14(2,3)13(17)19/h5-7H,4H2,1-3H3,(H,16,18).
What are the key properties of 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile?
1-ethyl-3,3-dimethyl-2,4-dioxo-5H-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 1-ethyl-3,3-dimethyl-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile is sourced from PubChem (CID 66960438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).