1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate

C15H11BrO5 — CID 7786393

IUPAC1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cc(Br)ccc1O
InChIInChI=1S/C15H11BrO5/c16-10-2-3-12(17)11(6-10)15(18)19-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8H2
InChIKeyRTSMHFKLTFEQSK-UHFFFAOYSA-N
MW351.15 g/mol
LogP3.24
Rot. Bonds3

About 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate

1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate (PubChem CID 7786393) has the molecular formula C15H11BrO5 and a molecular weight of 351.15 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
PubChem CID7786393
Molecular FormulaC15H11BrO5
Molecular Weight351.15 g/mol
Exact Mass349.98
IUPAC Name1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate
SMILESO=C(OCc1ccc2c(c1)OCO2)c1cc(Br)ccc1O
InChIInChI=1S/C15H11BrO5/c16-10-2-3-12(17)11(6-10)15(18)19-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8H2
InChIKeyRTSMHFKLTFEQSK-UHFFFAOYSA-N
XLogP3.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
bis(1,3-benzodioxol-5-ylmethyl) pyridine-3,5-dicarboxylate
CID 69355185
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
[4-(benzenesulfonyl)phenyl]methyl 5-bromo-2-hydroxybenzoate
CID 1307574
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-hydroxy-5-methoxybenzoate
CID 7560962
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
2,3-dihydro-1,4-benzodioxin-6-ylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 94942522
1,3-benzodioxol-5-ylmethyl 2,5-dioxo-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 71938484

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate (CID 7786393) is 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate is O=C(OCc1ccc2c(c1)OCO2)c1cc(Br)ccc1O.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate?
The InChIKey is RTSMHFKLTFEQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO5/c16-10-2-3-12(17)11(6-10)15(18)19-7-9-1-4-13-14(5-9)21-8-20-13/h1-6,17H,7-8H2.
What are the key properties of 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate?
1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate has a molecular weight of 351.15 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 7786393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).