ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate

C15H17NO4 — CID 59851585

IUPACethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C15H17NO4/c1-4-20-13(18)11-12(17)9-7-5-6-8-10(9)16-14(19)15(11,2)3/h5-8,11H,4H2,1-3H3,(H,16,19)
InChIKeyWEPGAZGBGFXAIK-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.03
Rot. Bonds2

About ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate

ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate (PubChem CID 59851585) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate
PubChem CID59851585
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1C(=O)c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C15H17NO4/c1-4-20-13(18)11-12(17)9-7-5-6-8-10(9)16-14(19)15(11,2)3/h5-8,11H,4H2,1-3H3,(H,16,19)
InChIKeyWEPGAZGBGFXAIK-UHFFFAOYSA-N
XLogP2.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate (CID 59851585) is ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate is CCOC(=O)C1C(=O)c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is WEPGAZGBGFXAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-4-20-13(18)11-12(17)9-7-5-6-8-10(9)16-14(19)15(11,2)3/h5-8,11H,4H2,1-3H3,(H,16,19).
What are the key properties of ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate?
ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 59851585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).