2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

C13H15BrO3 — CID 117481875

IUPAC2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc2c(c1Br)CCC2
InChIInChI=1S/C13H15BrO3/c1-7(13(15)16)10-6-8-4-3-5-9(8)11(14)12(10)17-2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyYXANELJMBFPLHV-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.13
Rot. Bonds3

About 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid

2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid (PubChem CID 117481875) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
PubChem CID117481875
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
SMILESCOc1c(C(C)C(=O)O)cc2c(c1Br)CCC2
InChIInChI=1S/C13H15BrO3/c1-7(13(15)16)10-6-8-4-3-5-9(8)11(14)12(10)17-2/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyYXANELJMBFPLHV-UHFFFAOYSA-N
XLogP3.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117390078
1-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 84715361
2-(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanoic acid
CID 117454483
2-(1,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117415319
1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 117454974
2-(7-chloro-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 117354065
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 117383062
2-(3-bromo-2,4-dimethoxyphenyl)propanoic acid
CID 84814609
2-(4-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117454978
2-(2-bromo-4,5-dimethoxy-3-methylphenyl)propanoic acid
CID 154304830
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The IUPAC name of 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid (CID 117481875) is 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid.
What is the SMILES notation for 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The canonical SMILES for 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid is COc1c(C(C)C(=O)O)cc2c(c1Br)CCC2.
What is the InChIKey of 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
The InChIKey is YXANELJMBFPLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-7(13(15)16)10-6-8-4-3-5-9(8)11(14)12(10)17-2/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid?
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid is sourced from PubChem (CID 117481875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).