methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C12H13BrO2 — CID 70230270

IUPACmethyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CCc2c(Br)cccc2C1
InChIInChI=1S/C12H13BrO2/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h2-4,9H,5-7H2,1H3/t9-/m0/s1
InChIKeyCHCKUDXWDRNWJY-VIFPVBQESA-N
MW269.14 g/mol
LogP2.73
Rot. Bonds1

About methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 70230270) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID70230270
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Namemethyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)[C@H]1CCc2c(Br)cccc2C1
InChIInChI=1S/C12H13BrO2/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h2-4,9H,5-7H2,1H3/t9-/m0/s1
InChIKeyCHCKUDXWDRNWJY-VIFPVBQESA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 70230270) is methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)[C@H]1CCc2c(Br)cccc2C1.
What is the InChIKey of methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is CHCKUDXWDRNWJY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13BrO2/c1-15-12(14)9-5-6-10-8(7-9)3-2-4-11(10)13/h2-4,9H,5-7H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 269.14 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-bromo-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 70230270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).