6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid

C14H9BrO4 — CID 170467069

IUPAC6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(C#CCCBr)ccc2oc1=O
InChIInChI=1S/C14H9BrO4/c15-6-2-1-3-9-4-5-12-10(7-9)8-11(13(16)17)14(18)19-12/h4-5,7-8H,2,6H2,(H,16,17)
InChIKeyXQRICTNBTMIKKS-UHFFFAOYSA-N
MW321.13 g/mol
LogP2.63
Rot. Bonds2

About 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid

6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid (PubChem CID 170467069) has the molecular formula C14H9BrO4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
PubChem CID170467069
Molecular FormulaC14H9BrO4
Molecular Weight321.13 g/mol
Exact Mass319.97
IUPAC Name6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(C#CCCBr)ccc2oc1=O
InChIInChI=1S/C14H9BrO4/c15-6-2-1-3-9-4-5-12-10(7-9)8-11(13(16)17)14(18)19-12/h4-5,7-8H,2,6H2,(H,16,17)
InChIKeyXQRICTNBTMIKKS-UHFFFAOYSA-N
XLogP2.63
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-bromobut-1-ynyl)benzoic acid
CID 170466531
2-oxochromene-3,6-dicarboxylic acid
CID 22966
5-(4-bromobut-1-ynyl)-2-nitrobenzoic acid
CID 170466974
2-oxochromene-3-carboxylic acid
CID 161011590
2-oxobenzo[g]chromene-3-carboxylic acid
CID 11345462
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid
CID 169459926
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
CID 10541491
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
7-bromo-6-methoxy-2-oxochromene-3-carboxylic acid
CID 166609230
6-(3-acetamidoprop-1-enyl)-2-oxochromene-3-carboxylic acid
CID 169466433
2-(4-bromobut-1-ynyl)-4-chlorobenzoic acid
CID 170466342

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid (CID 170467069) is 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid is O=C(O)c1cc2cc(C#CCCBr)ccc2oc1=O.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is XQRICTNBTMIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrO4/c15-6-2-1-3-9-4-5-12-10(7-9)8-11(13(16)17)14(18)19-12/h4-5,7-8H,2,6H2,(H,16,17).
What are the key properties of 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid?
6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 321.13 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 170467069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).