propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate

C12H13BrO3 — CID 135396958

IUPACpropan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC(C)OC(=O)C1Cc2ccc(Br)cc2O1
InChIInChI=1S/C12H13BrO3/c1-7(2)15-12(14)11-5-8-3-4-9(13)6-10(8)16-11/h3-4,6-7,11H,5H2,1-2H3
InChIKeyXJVFFFYPPOQEBD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.70
Rot. Bonds2

About propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate

propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 135396958) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID135396958
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namepropan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCC(C)OC(=O)C1Cc2ccc(Br)cc2O1
InChIInChI=1S/C12H13BrO3/c1-7(2)15-12(14)11-5-8-3-4-9(13)6-10(8)16-11/h3-4,6-7,11H,5H2,1-2H3
InChIKeyXJVFFFYPPOQEBD-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate
CID 137347530
6-bromo-2,3-dihydro-1-benzofuran-2-carboxamide
CID 173469821
5-bromo-2,3-dihydro-1-benzofuran-2-carboxamide
CID 130734966
methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
6-bromo-2,3-dihydro-1-benzofuran-2-carbaldehyde
CID 89293761
methyl 6-(diethylamino)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165488753
(5-bromo-2,3-dihydro-1-benzofuran-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 86722810
6-bromo-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-2-carboxamide
CID 127263503
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
methyl 5-(bromomethyl)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 88990215
7-bromo-2-(trifluoromethyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 22638867

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate (CID 135396958) is propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate is CC(C)OC(=O)C1Cc2ccc(Br)cc2O1.
What is the InChIKey of propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is XJVFFFYPPOQEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7(2)15-12(14)11-5-8-3-4-9(13)6-10(8)16-11/h3-4,6-7,11H,5H2,1-2H3.
What are the key properties of propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate?
propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-bromo-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 135396958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).