ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate

C13H12INO4 — CID 66934705

IUPACethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2cc(I)ccc2C1=O
InChIInChI=1S/C13H12INO4/c1-2-19-13(18)9-6-11(16)15-10-5-7(14)3-4-8(10)12(9)17/h3-5,9H,2,6H2,1H3,(H,15,16)
InChIKeyFLJMMZKWVBAGOT-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.00
Rot. Bonds2

About ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate

ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 66934705) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID66934705
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Nameethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2cc(I)ccc2C1=O
InChIInChI=1S/C13H12INO4/c1-2-19-13(18)9-6-11(16)15-10-5-7(14)3-4-8(10)12(9)17/h3-5,9H,2,6H2,1H3,(H,15,16)
InChIKeyFLJMMZKWVBAGOT-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 66934628
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
CID 25272250
ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 122554456
ethyl 2-chloro-5-oxo-6,7-dihydrocyclopenta[b]pyridine-6-carboxylate
CID 57325675
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl 5,6-diethoxy-3-oxo-1,2-dihydroindene-2-carboxylate
CID 21191717
ethyl 7-chloro-2,4-dioxo-1H-quinoline-3-carboxylate
CID 19736600
ethyl 5-iodo-3-oxo-1-benzothiophene-2-carboxylate
CID 170924027
ethyl 8-methoxy-4-oxo-2,3-dihydro-1H-quinoline-3-carboxylate
CID 141043636
diethyl (3R,4R)-6-oxopiperidine-3,4-dicarboxylate
CID 14201946
diethyl (3S,4S)-6-oxopiperidine-3,4-dicarboxylate
CID 101129718
ethyl 5-fluoro-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 145303889

Frequently Asked Questions

What is the IUPAC name of ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate (CID 66934705) is ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate is CCOC(=O)C1CC(=O)Nc2cc(I)ccc2C1=O.
What is the InChIKey of ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is FLJMMZKWVBAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-2-19-13(18)9-6-11(16)15-10-5-7(14)3-4-8(10)12(9)17/h3-5,9H,2,6H2,1H3,(H,15,16).
What are the key properties of ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate has a molecular weight of 373.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 66934705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).