methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate

C11H13Br2NO2 — CID 43828745

IUPACmethyl 3,5-dibromo-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)C
InChIInChI=1S/C11H13Br2NO2/c1-6(2)14-10-8(11(15)16-3)4-7(12)5-9(10)13/h4-6,14H,1-3H3
InChIKeyBNIZHQUMRIQTGH-UHFFFAOYSA-N
MW351.04 g/mol
LogP3.82
Rot. Bonds3

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

methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate (PubChem CID 43828745) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3,5-dibromo-2-(propan-2-ylamino)benzoate
PubChem CID43828745
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Namemethyl 3,5-dibromo-2-(propan-2-ylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(C)C
InChIInChI=1S/C11H13Br2NO2/c1-6(2)14-10-8(11(15)16-3)4-7(12)5-9(10)13/h4-6,14H,1-3H3
InChIKeyBNIZHQUMRIQTGH-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate?
The IUPAC name of methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate (CID 43828745) is methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate.
What is the SMILES notation for methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate?
The canonical SMILES for methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate is COC(=O)c1cc(Br)cc(Br)c1NC(C)C.
What is the InChIKey of methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate?
The InChIKey is BNIZHQUMRIQTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-6(2)14-10-8(11(15)16-3)4-7(12)5-9(10)13/h4-6,14H,1-3H3.
What are the key properties of methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate?
methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate has a molecular weight of 351.04 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dibromo-2-(propan-2-ylamino)benzoate is sourced from PubChem (CID 43828745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).