methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate

C13H15BrO3 — CID 138319732

IUPACmethyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CCc2cc(Br)ccc2O1
InChIInChI=1S/C13H15BrO3/c1-16-13(15)7-5-11-4-2-9-8-10(14)3-6-12(9)17-11/h3,6,8,11H,2,4-5,7H2,1H3/t11-/m1/s1
InChIKeyZXYWUURQUYQCIZ-LLVKDONJSA-N
MW299.16 g/mol
LogP3.10
Rot. Bonds3

About methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate

methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 138319732) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID138319732
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namemethyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CCc2cc(Br)ccc2O1
InChIInChI=1S/C13H15BrO3/c1-16-13(15)7-5-11-4-2-9-8-10(14)3-6-12(9)17-11/h3,6,8,11H,2,4-5,7H2,1H3/t11-/m1/s1
InChIKeyZXYWUURQUYQCIZ-LLVKDONJSA-N
XLogP3.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 138319732) is methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate is COC(=O)CC[C@H]1CCc2cc(Br)ccc2O1.
What is the InChIKey of methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is ZXYWUURQUYQCIZ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-16-13(15)7-5-11-4-2-9-8-10(14)3-6-12(9)17-11/h3,6,8,11H,2,4-5,7H2,1H3/t11-/m1/s1.
What are the key properties of methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate?
methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 299.16 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-6-bromo-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 138319732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).