6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid

C14H7BrO4 — CID 918806

IUPAC6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)c3ccccc3c2oc1=O
InChIInChI=1S/C14H7BrO4/c15-11-6-7-5-10(13(16)17)14(18)19-12(7)9-4-2-1-3-8(9)11/h1-6H,(H,16,17)
InChIKeyFSFDYVBOAUOMCX-UHFFFAOYSA-N
MW319.11 g/mol
LogP3.41
Rot. Bonds1

About 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid

6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid (PubChem CID 918806) has the molecular formula C14H7BrO4 and a molecular weight of 319.11 g/mol. Its IUPAC name is 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid
PubChem CID918806
Molecular FormulaC14H7BrO4
Molecular Weight319.11 g/mol
Exact Mass317.95
IUPAC Name6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)c3ccccc3c2oc1=O
InChIInChI=1S/C14H7BrO4/c15-11-6-7-5-10(13(16)17)14(18)19-12(7)9-4-2-1-3-8(9)11/h1-6H,(H,16,17)
InChIKeyFSFDYVBOAUOMCX-UHFFFAOYSA-N
XLogP3.41
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid?
The IUPAC name of 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid (CID 918806) is 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid.
What is the SMILES notation for 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid?
The canonical SMILES for 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid is O=C(O)c1cc2cc(Br)c3ccccc3c2oc1=O.
What is the InChIKey of 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid?
The InChIKey is FSFDYVBOAUOMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrO4/c15-11-6-7-5-10(13(16)17)14(18)19-12(7)9-4-2-1-3-8(9)11/h1-6H,(H,16,17).
What are the key properties of 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid?
6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid has a molecular weight of 319.11 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-oxobenzo[h]chromene-3-carboxylic acid is sourced from PubChem (CID 918806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).