methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate

C12H13BrO3 — CID 63631533

IUPACmethyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H13BrO3/c1-16-11(14)12(15)5-4-8-6-10(13)3-2-9(8)7-12/h2-3,6,15H,4-5,7H2,1H3
InChIKeySPPSQPNREZVONG-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.84
Rot. Bonds1

About methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 63631533) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID63631533
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Namemethyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(O)CCc2cc(Br)ccc2C1
InChIInChI=1S/C12H13BrO3/c1-16-11(14)12(15)5-4-8-6-10(13)3-2-9(8)7-12/h2-3,6,15H,4-5,7H2,1H3
InChIKeySPPSQPNREZVONG-UHFFFAOYSA-N
XLogP1.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 63631533) is methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(O)CCc2cc(Br)ccc2C1.
What is the InChIKey of methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is SPPSQPNREZVONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-16-11(14)12(15)5-4-8-6-10(13)3-2-9(8)7-12/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 285.14 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-hydroxy-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 63631533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).