ethyl 4-(2-bromoanilino)oxepane-4-carboxylate

C15H20BrNO3 — CID 65079402

IUPACethyl 4-(2-bromoanilino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCCOCC1
InChIInChI=1S/C15H20BrNO3/c1-2-20-14(18)15(8-5-10-19-11-9-15)17-13-7-4-3-6-12(13)16/h3-4,6-7,17H,2,5,8-11H2,1H3
InChIKeyKWYNYGRVPXNTHE-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.36
Rot. Bonds4

About ethyl 4-(2-bromoanilino)oxepane-4-carboxylate

ethyl 4-(2-bromoanilino)oxepane-4-carboxylate (PubChem CID 65079402) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is ethyl 4-(2-bromoanilino)oxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromoanilino)oxepane-4-carboxylate
PubChem CID65079402
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Nameethyl 4-(2-bromoanilino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccccc2Br)CCCOCC1
InChIInChI=1S/C15H20BrNO3/c1-2-20-14(18)15(8-5-10-19-11-9-15)17-13-7-4-3-6-12(13)16/h3-4,6-7,17H,2,5,8-11H2,1H3
InChIKeyKWYNYGRVPXNTHE-UHFFFAOYSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-bromoanilino)cyclobutane-1-carboxylate
CID 62389465
ethyl 3-(2-bromoanilino)thiane-3-carboxylate
CID 62873122
ethyl 3-(2-methylanilino)oxolane-3-carboxylate
CID 63333123
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79044727
ethyl 1-(2-bromoanilino)-3-methylcyclobutane-1-carboxylate
CID 103563478
ethyl 1-(2-chloroanilino)cyclobutane-1-carboxylate
CID 55067667
ethyl 1-(2-bromoanilino)-3,5-dimethylcyclohexane-1-carboxylate
CID 64752668
ethyl 1-(2-chloroanilino)cyclopropane-1-carboxylate
CID 103439478
ethyl 4-(4-fluoroanilino)oxane-4-carboxylate
CID 54890141
ethyl 3-(2-bromoanilino)-1-cyclopropylpyrrolidine-3-carboxylate
CID 62976964
ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate
CID 65079406
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromoanilino)oxepane-4-carboxylate?
The IUPAC name of ethyl 4-(2-bromoanilino)oxepane-4-carboxylate (CID 65079402) is ethyl 4-(2-bromoanilino)oxepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromoanilino)oxepane-4-carboxylate?
The canonical SMILES for ethyl 4-(2-bromoanilino)oxepane-4-carboxylate is CCOC(=O)C1(Nc2ccccc2Br)CCCOCC1.
What is the InChIKey of ethyl 4-(2-bromoanilino)oxepane-4-carboxylate?
The InChIKey is KWYNYGRVPXNTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-20-14(18)15(8-5-10-19-11-9-15)17-13-7-4-3-6-12(13)16/h3-4,6-7,17H,2,5,8-11H2,1H3.
What are the key properties of ethyl 4-(2-bromoanilino)oxepane-4-carboxylate?
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromoanilino)oxepane-4-carboxylate is sourced from PubChem (CID 65079402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).