propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate

C13H15BrO3 — CID 137347530

IUPACpropan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCc2cc(Br)ccc2O1
InChIInChI=1S/C13H15BrO3/c1-8(2)16-13(15)12-5-3-9-7-10(14)4-6-11(9)17-12/h4,6-8,12H,3,5H2,1-2H3/t12-/m1/s1
InChIKeyQANFVNJACRHCJU-GFCCVEGCSA-N
MW299.16 g/mol
LogP3.09
Rot. Bonds2

About propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate

propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 137347530) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID137347530
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Namepropan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCC(C)OC(=O)[C@H]1CCc2cc(Br)ccc2O1
InChIInChI=1S/C13H15BrO3/c1-8(2)16-13(15)12-5-3-9-7-10(14)4-6-11(9)17-12/h4,6-8,12H,3,5H2,1-2H3/t12-/m1/s1
InChIKeyQANFVNJACRHCJU-GFCCVEGCSA-N
XLogP3.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate (CID 137347530) is propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate is CC(C)OC(=O)[C@H]1CCc2cc(Br)ccc2O1.
What is the InChIKey of propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is QANFVNJACRHCJU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-8(2)16-13(15)12-5-3-9-7-10(14)4-6-11(9)17-12/h4,6-8,12H,3,5H2,1-2H3/t12-/m1/s1.
What are the key properties of propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate?
propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 137347530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).