2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid

C13H13BrO4 — CID 117498092

IUPAC2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
SMILESCOc1c(Br)cc2c(c1C(=O)C(=O)O)CCCC2
InChIInChI=1S/C13H13BrO4/c1-18-12-9(14)6-7-4-2-3-5-8(7)10(12)11(15)13(16)17/h6H,2-5H2,1H3,(H,16,17)
InChIKeyMVCDSWTXSJTHSX-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.60
Rot. Bonds3

About 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid

2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid (PubChem CID 117498092) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
PubChem CID117498092
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Name2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
SMILESCOc1c(Br)cc2c(c1C(=O)C(=O)O)CCCC2
InChIInChI=1S/C13H13BrO4/c1-18-12-9(14)6-7-4-2-3-5-8(7)10(12)11(15)13(16)17/h6H,2-5H2,1H3,(H,16,17)
InChIKeyMVCDSWTXSJTHSX-UHFFFAOYSA-N
XLogP2.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
2-(3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117481511
2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)-2-oxoacetic acid
CID 117498093
6-amino-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 84675013
2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117434845
1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 117454974
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802
3-(2-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)propanal
CID 117496049
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117481875
7-bromo-5-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-6-(2-methylbutan-2-yloxy)-1,2,3,4-tetrahydronaphthalene
CID 134417176
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 15354623

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid (CID 117498092) is 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid is COc1c(Br)cc2c(c1C(=O)C(=O)O)CCCC2.
What is the InChIKey of 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
The InChIKey is MVCDSWTXSJTHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-18-12-9(14)6-7-4-2-3-5-8(7)10(12)11(15)13(16)17/h6H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid?
2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid has a molecular weight of 313.15 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid is sourced from PubChem (CID 117498092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).