ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate

C13H14INO3 — CID 54364917

IUPACethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(N)cc(I)c2OCC1
InChIInChI=1S/C13H14INO3/c1-2-17-13(16)8-3-4-18-12-9(5-8)6-10(15)7-11(12)14/h5-7H,2-4,15H2,1H3
InChIKeyUPCTVSMXTHTSOW-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.60
Rot. Bonds2

About ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate

ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate (PubChem CID 54364917) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
PubChem CID54364917
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Nameethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1=Cc2cc(N)cc(I)c2OCC1
InChIInChI=1S/C13H14INO3/c1-2-17-13(16)8-3-4-18-12-9(5-8)6-10(15)7-11(12)14/h5-7H,2-4,15H2,1H3
InChIKeyUPCTVSMXTHTSOW-UHFFFAOYSA-N
XLogP2.60
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

7-amino-N-(diaminomethylidene)-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 57041964
ethyl 9-amino-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319514
ethyl 7-chloro-9-methoxy-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 70073366
ethyl 9-cyano-2,3-dihydro-1-benzoxepine-4-carboxylate
CID 18319509
ethyl 6,8-dibromo-2H-chromene-3-carboxylate
CID 53408342
ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
ethyl 7-chloro-2H-chromene-3-carboxylate
CID 22934791
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
ethyl 7-iodo-11-oxo-1,2,4,5,9,10-hexahydropyrano[2,3-i][3]benzazepine-3-carboxylate
CID 86725341
ethyl 2,3,4,7,8,9-hexahydropyrano[2,3-g]chromene-5-carboxylate
CID 116986435
ethyl 2,3-dihydro-1-benzothiepine-4-carboxylate
CID 11481719
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372

Frequently Asked Questions

What is the IUPAC name of ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate (CID 54364917) is ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate is CCOC(=O)C1=Cc2cc(N)cc(I)c2OCC1.
What is the InChIKey of ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate?
The InChIKey is UPCTVSMXTHTSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-2-17-13(16)8-3-4-18-12-9(5-8)6-10(15)7-11(12)14/h5-7H,2-4,15H2,1H3.
What are the key properties of ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate?
ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate has a molecular weight of 359.16 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-amino-9-iodo-2,3-dihydro-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 54364917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).