methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate

C13H15Br2NO3 — CID 54866240

IUPACmethyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCOCC1
InChIInChI=1S/C13H15Br2NO3/c1-18-13(17)10-6-8(14)7-11(15)12(10)16-9-2-4-19-5-3-9/h6-7,9,16H,2-5H2,1H3
InChIKeyOMLOHRSKRRMAMP-UHFFFAOYSA-N
MW393.08 g/mol
LogP3.59
Rot. Bonds3

About methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate

methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate (PubChem CID 54866240) has the molecular formula C13H15Br2NO3 and a molecular weight of 393.08 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate
PubChem CID54866240
Molecular FormulaC13H15Br2NO3
Molecular Weight393.08 g/mol
Exact Mass390.94
IUPAC Namemethyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC1CCOCC1
InChIInChI=1S/C13H15Br2NO3/c1-18-13(17)10-6-8(14)7-11(15)12(10)16-9-2-4-19-5-3-9/h6-7,9,16H,2-5H2,1H3
InChIKeyOMLOHRSKRRMAMP-UHFFFAOYSA-N
XLogP3.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.08
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate (CID 54866240) is methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC1CCOCC1.
What is the InChIKey of methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate?
The InChIKey is OMLOHRSKRRMAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3/c1-18-13(17)10-6-8(14)7-11(15)12(10)16-9-2-4-19-5-3-9/h6-7,9,16H,2-5H2,1H3.
What are the key properties of methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate?
methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate has a molecular weight of 393.08 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 54866240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).