3-bromo-5-hydroxy-4-propoxyphthalic acid

C11H11BrO6 — CID 174437487

IUPAC3-bromo-5-hydroxy-4-propoxyphthalic acid
SMILESCCCOc1c(O)cc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C11H11BrO6/c1-2-3-18-9-6(13)4-5(10(14)15)7(8(9)12)11(16)17/h4,13H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyMXYVCUSSQBXVID-UHFFFAOYSA-N
MW319.11 g/mol
LogP2.34
Rot. Bonds5

About 3-bromo-5-hydroxy-4-propoxyphthalic acid

3-bromo-5-hydroxy-4-propoxyphthalic acid (PubChem CID 174437487) has the molecular formula C11H11BrO6 and a molecular weight of 319.11 g/mol. Its IUPAC name is 3-bromo-5-hydroxy-4-propoxyphthalic acid.

Molecular Properties

Compound Name3-bromo-5-hydroxy-4-propoxyphthalic acid
PubChem CID174437487
Molecular FormulaC11H11BrO6
Molecular Weight319.11 g/mol
Exact Mass317.97
IUPAC Name3-bromo-5-hydroxy-4-propoxyphthalic acid
SMILESCCCOc1c(O)cc(C(=O)O)c(C(=O)O)c1Br
InChIInChI=1S/C11H11BrO6/c1-2-3-18-9-6(13)4-5(10(14)15)7(8(9)12)11(16)17/h4,13H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyMXYVCUSSQBXVID-UHFFFAOYSA-N
XLogP2.34
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-hydroxy-4-octoxyphthalic acid
CID 174451963
3,5-dibromo-2-propoxybenzoic acid
CID 8707159
3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid
CID 174451976
2,5-dimethyl-3,6-dipropoxyterephthalic acid
CID 58825396
6-bromo-3-methoxy-2-propoxybenzoic acid
CID 66528880
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190
2,3,5,6-tetrafluoro-4-propoxybenzoic acid
CID 4772907
2-hydroxy-3-nonoxy-4,5,6-tripropoxybenzoic acid
CID 87859914
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
3-chloro-2,5-dimethyl-6-propoxybenzoic acid
CID 82266755
3-bromo-2-butoxy-5-methylbenzoic acid
CID 146035502
2-amino-5-propoxybenzoic acid
CID 12719187

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hydroxy-4-propoxyphthalic acid?
The IUPAC name of 3-bromo-5-hydroxy-4-propoxyphthalic acid (CID 174437487) is 3-bromo-5-hydroxy-4-propoxyphthalic acid.
What is the SMILES notation for 3-bromo-5-hydroxy-4-propoxyphthalic acid?
The canonical SMILES for 3-bromo-5-hydroxy-4-propoxyphthalic acid is CCCOc1c(O)cc(C(=O)O)c(C(=O)O)c1Br.
What is the InChIKey of 3-bromo-5-hydroxy-4-propoxyphthalic acid?
The InChIKey is MXYVCUSSQBXVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO6/c1-2-3-18-9-6(13)4-5(10(14)15)7(8(9)12)11(16)17/h4,13H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-bromo-5-hydroxy-4-propoxyphthalic acid?
3-bromo-5-hydroxy-4-propoxyphthalic acid has a molecular weight of 319.11 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hydroxy-4-propoxyphthalic acid is sourced from PubChem (CID 174437487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).