methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate

C12H8Br2O3 — CID 138979900

IUPACmethyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Br)C(=O)C=Cc2ccc(Br)cc21
InChIInChI=1S/C12H8Br2O3/c1-17-11(16)12(14)9-6-8(13)4-2-7(9)3-5-10(12)15/h2-6H,1H3/t12-/m1/s1
InChIKeyZWAQGJWXKKVSBF-GFCCVEGCSA-N
MW360.00 g/mol
LogP2.81
Rot. Bonds1

About methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate

methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate (PubChem CID 138979900) has the molecular formula C12H8Br2O3 and a molecular weight of 360.00 g/mol. Its IUPAC name is methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate
PubChem CID138979900
Molecular FormulaC12H8Br2O3
Molecular Weight360.00 g/mol
Exact Mass357.88
IUPAC Namemethyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate
SMILESCOC(=O)[C@]1(Br)C(=O)C=Cc2ccc(Br)cc21
InChIInChI=1S/C12H8Br2O3/c1-17-11(16)12(14)9-6-8(13)4-2-7(9)3-5-10(12)15/h2-6H,1H3/t12-/m1/s1
InChIKeyZWAQGJWXKKVSBF-GFCCVEGCSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.00
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate?
The IUPAC name of methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate (CID 138979900) is methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate.
What is the SMILES notation for methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate?
The canonical SMILES for methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate is COC(=O)[C@]1(Br)C(=O)C=Cc2ccc(Br)cc21.
What is the InChIKey of methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate?
The InChIKey is ZWAQGJWXKKVSBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H8Br2O3/c1-17-11(16)12(14)9-6-8(13)4-2-7(9)3-5-10(12)15/h2-6H,1H3/t12-/m1/s1.
What are the key properties of methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate?
methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate has a molecular weight of 360.00 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1,7-dibromo-2-oxonaphthalene-1-carboxylate is sourced from PubChem (CID 138979900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).