6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid

C14H13BrO6 — CID 171893018

IUPAC6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(C(O)C(O)CCBr)ccc2o1
InChIInChI=1S/C14H13BrO6/c15-4-3-9(16)13(18)7-1-2-11-8(5-7)10(17)6-12(21-11)14(19)20/h1-2,5-6,9,13,16,18H,3-4H2,(H,19,20)
InChIKeyCXLVCJBSWLACSX-UHFFFAOYSA-N
MW357.16 g/mol
LogP1.67
Rot. Bonds5

About 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid

6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid (PubChem CID 171893018) has the molecular formula C14H13BrO6 and a molecular weight of 357.16 g/mol. Its IUPAC name is 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
PubChem CID171893018
Molecular FormulaC14H13BrO6
Molecular Weight357.16 g/mol
Exact Mass355.99
IUPAC Name6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid
SMILESO=C(O)c1cc(=O)c2cc(C(O)C(O)CCBr)ccc2o1
InChIInChI=1S/C14H13BrO6/c15-4-3-9(16)13(18)7-1-2-11-8(5-7)10(17)6-12(21-11)14(19)20/h1-2,5-6,9,13,16,18H,3-4H2,(H,19,20)
InChIKeyCXLVCJBSWLACSX-UHFFFAOYSA-N
XLogP1.67
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-6-propan-2-ylchromene-2-carboxylic acid
CID 57348583
6-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-4-oxochromene-2-carboxylic acid
CID 171867107
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylic acid
CID 15127974
6-methyl-4-oxochromene-2-carboxylic acid
CID 688704
6-(2-carboxy-4-oxochromene-6-carbonyl)-4-oxochromene-2-carboxylic acid
CID 154092450
5-(4-azido-1,2-dihydroxybutyl)-1-benzofuran-2-carboxylic acid
CID 171880277
6-cyano-4-oxochromene-2-carboxylic acid
CID 122200604
5-(3-amino-1,2-dihydroxy-3-oxopropyl)-1-benzofuran-2-carboxylic acid
CID 171868975
5-(3-acetamido-1,2-dihydroxypropyl)-1-benzofuran-2-carboxylic acid
CID 170830870
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
6-(3-amino-1,2-dihydroxypropyl)chromen-4-one
CID 170828751

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid?
The IUPAC name of 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid (CID 171893018) is 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid is O=C(O)c1cc(=O)c2cc(C(O)C(O)CCBr)ccc2o1.
What is the InChIKey of 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid?
The InChIKey is CXLVCJBSWLACSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO6/c15-4-3-9(16)13(18)7-1-2-11-8(5-7)10(17)6-12(21-11)14(19)20/h1-2,5-6,9,13,16,18H,3-4H2,(H,19,20).
What are the key properties of 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid?
6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid has a molecular weight of 357.16 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-1,2-dihydroxybutyl)-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 171893018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).