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

C12H11BrO3 — CID 101369377

IUPACmethyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1(Br)CCc2ccccc2C1=O
InChIInChI=1S/C12H11BrO3/c1-16-11(15)12(13)7-6-8-4-2-3-5-9(8)10(12)14/h2-5H,6-7H2,1H3
InChIKeyKSXJGZMWEVLCRN-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.12
Rot. Bonds1

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

methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 101369377) has the molecular formula C12H11BrO3 and a molecular weight of 283.12 g/mol. Its IUPAC name is methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
PubChem CID101369377
Molecular FormulaC12H11BrO3
Molecular Weight283.12 g/mol
Exact Mass281.99
IUPAC Namemethyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate
SMILESCOC(=O)C1(Br)CCc2ccccc2C1=O
InChIInChI=1S/C12H11BrO3/c1-16-11(15)12(13)7-6-8-4-2-3-5-9(8)10(12)14/h2-5H,6-7H2,1H3
InChIKeyKSXJGZMWEVLCRN-UHFFFAOYSA-N
XLogP2.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.12
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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Related Compounds

methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
methyl (2S)-2-[(3S)-2,5-dioxopyrrolidin-3-yl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 102195550
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
(2R)-2-hydroxy-2-methyl-3,4-dihydronaphthalen-1-one
CID 14120941
methyl 6-oxo-9,10-dihydrophenanthrene-8a-carboxylate
CID 132579646
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 162401307
methyl 2-[(Z)-3-(4-fluorophenyl)prop-2-enyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 177400727
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl 5-amino-1-bromo-2,3-dihydroindene-1-carboxylate
CID 67422511
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
chloroform;methyl (2R)-2-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 139096106
ethyl 5-bromo-4-oxo-6,7-dihydro-1-benzothiophene-5-carboxylate
CID 59051960

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate (CID 101369377) is methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate is COC(=O)C1(Br)CCc2ccccc2C1=O.
What is the InChIKey of methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is KSXJGZMWEVLCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO3/c1-16-11(15)12(13)7-6-8-4-2-3-5-9(8)10(12)14/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate?
methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 283.12 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-1-oxo-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 101369377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).