6-bromo-3-methoxy-2-propoxybenzoic acid

C11H13BrO4 — CID 66528880

IUPAC6-bromo-3-methoxy-2-propoxybenzoic acid
SMILESCCCOc1c(OC)ccc(Br)c1C(=O)O
InChIInChI=1S/C11H13BrO4/c1-3-6-16-10-8(15-2)5-4-7(12)9(10)11(13)14/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyLGVPMJFYISKGST-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.94
Rot. Bonds5

About 6-bromo-3-methoxy-2-propoxybenzoic acid

6-bromo-3-methoxy-2-propoxybenzoic acid (PubChem CID 66528880) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 6-bromo-3-methoxy-2-propoxybenzoic acid.

Molecular Properties

Compound Name6-bromo-3-methoxy-2-propoxybenzoic acid
PubChem CID66528880
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name6-bromo-3-methoxy-2-propoxybenzoic acid
SMILESCCCOc1c(OC)ccc(Br)c1C(=O)O
InChIInChI=1S/C11H13BrO4/c1-3-6-16-10-8(15-2)5-4-7(12)9(10)11(13)14/h4-5H,3,6H2,1-2H3,(H,13,14)
InChIKeyLGVPMJFYISKGST-UHFFFAOYSA-N
XLogP2.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
6-bromo-2-(cyclopropylmethoxy)-3-methoxybenzoic acid
CID 117484659
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
6-bromo-3-methoxy-2-propoxybenzaldehyde
CID 66529298
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]-2-methylpropan-2-amine
CID 66537350
[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate
CID 59918069
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
3-bromo-2-(2-carboxyethyl)-6-methoxybenzoic acid
CID 131881631
2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-methoxy-2-propoxybenzoic acid?
The IUPAC name of 6-bromo-3-methoxy-2-propoxybenzoic acid (CID 66528880) is 6-bromo-3-methoxy-2-propoxybenzoic acid.
What is the SMILES notation for 6-bromo-3-methoxy-2-propoxybenzoic acid?
The canonical SMILES for 6-bromo-3-methoxy-2-propoxybenzoic acid is CCCOc1c(OC)ccc(Br)c1C(=O)O.
What is the InChIKey of 6-bromo-3-methoxy-2-propoxybenzoic acid?
The InChIKey is LGVPMJFYISKGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-3-6-16-10-8(15-2)5-4-7(12)9(10)11(13)14/h4-5H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 6-bromo-3-methoxy-2-propoxybenzoic acid?
6-bromo-3-methoxy-2-propoxybenzoic acid has a molecular weight of 289.12 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-methoxy-2-propoxybenzoic acid is sourced from PubChem (CID 66528880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).