methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate

C13H13BrO3 — CID 157023406

IUPACmethyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1(C)CCc2c(Br)cccc2C1=O
InChIInChI=1S/C13H13BrO3/c1-13(12(16)17-2)7-6-8-9(11(13)15)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeyHSHROWLTXFKOBP-UHFFFAOYSA-N
MW297.15 g/mol
LogP2.76
Rot. Bonds1

About methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate

methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 157023406) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID157023406
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Namemethyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1(C)CCc2c(Br)cccc2C1=O
InChIInChI=1S/C13H13BrO3/c1-13(12(16)17-2)7-6-8-9(11(13)15)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3
InChIKeyHSHROWLTXFKOBP-UHFFFAOYSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-bromo-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 141436908
methyl 4-bromo-1-fluoro-2,3-dihydroindene-1-carboxylate
CID 102098459
methyl 1-amino-4-bromo-2,3-dihydroindene-1-carboxylate
CID 83913602
methyl 8-bromo-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193490
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 101369377
4-bromo-2,3-dihydroinden-1-one;methanamine
CID 174616015
2-benzoyl-2-methyl-3,4-dihydronaphthalen-1-one
CID 14591548
5-bromo-3,4-dihydroisochromen-1-one
CID 118407465
(E)-4-bromo-N-methoxy-2,3-dihydroinden-1-imine
CID 58102833
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
4-bromo-2,2-diphenyl-3H-inden-1-one
CID 71725998
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 157023406) is methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1(C)CCc2c(Br)cccc2C1=O.
What is the InChIKey of methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is HSHROWLTXFKOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c1-13(12(16)17-2)7-6-8-9(11(13)15)4-3-5-10(8)14/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 157023406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).