ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate

C13H12INO4 — CID 66934628

IUPACethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2ccc(I)cc2C1=O
InChIInChI=1S/C13H12INO4/c1-2-19-13(18)9-6-11(16)15-10-4-3-7(14)5-8(10)12(9)17/h3-5,9H,2,6H2,1H3,(H,15,16)
InChIKeyACCZWCBEPJDFNK-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.00
Rot. Bonds2

About ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate

ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 66934628) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID66934628
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Nameethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2ccc(I)cc2C1=O
InChIInChI=1S/C13H12INO4/c1-2-19-13(18)9-6-11(16)15-10-4-3-7(14)5-8(10)12(9)17/h3-5,9H,2,6H2,1H3,(H,15,16)
InChIKeyACCZWCBEPJDFNK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate (CID 66934628) is ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate is CCOC(=O)C1CC(=O)Nc2ccc(I)cc2C1=O.
What is the InChIKey of ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is ACCZWCBEPJDFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-2-19-13(18)9-6-11(16)15-10-4-3-7(14)5-8(10)12(9)17/h3-5,9H,2,6H2,1H3,(H,15,16).
What are the key properties of ethyl 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
ethyl 7-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 7-iodo-2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 66934628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).