6-bromo-4-(methoxymethylidene)isochromene-1,3-dione

C11H7BrO4 — CID 76563370

IUPAC6-bromo-4-(methoxymethylidene)isochromene-1,3-dione
SMILESCOC=C1C(=O)OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H7BrO4/c1-15-5-9-8-4-6(12)2-3-7(8)10(13)16-11(9)14/h2-5H,1H3
InChIKeyQWQUCKSNGHAYNA-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.13
Rot. Bonds1

About 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione

6-bromo-4-(methoxymethylidene)isochromene-1,3-dione (PubChem CID 76563370) has the molecular formula C11H7BrO4 and a molecular weight of 283.08 g/mol. Its IUPAC name is 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione.

Molecular Properties

Compound Name6-bromo-4-(methoxymethylidene)isochromene-1,3-dione
PubChem CID76563370
Molecular FormulaC11H7BrO4
Molecular Weight283.08 g/mol
Exact Mass281.95
IUPAC Name6-bromo-4-(methoxymethylidene)isochromene-1,3-dione
SMILESCOC=C1C(=O)OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C11H7BrO4/c1-15-5-9-8-4-6(12)2-3-7(8)10(13)16-11(9)14/h2-5H,1H3
InChIKeyQWQUCKSNGHAYNA-UHFFFAOYSA-N
XLogP2.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-benzofuran-1,3-dione;6-bromo-2,3-dihydrophthalazine-1,4-dione
CID 159055107
(4Z)-8-bromo-4-(methoxymethylidene)-2,3-dihydro-1-benzoxepin-5-one
CID 82249490
methyl 5-[(6-bromo-3-oxo-2-benzofuran-1-ylidene)methyl]-2-fluorobenzoate
CID 169220399
2,7-dibromophenanthrene-9,10-dione
CID 159425513
(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
CID 176896328
2-bromo-6-methoxyanthracene-9,10-dione
CID 138963377
bis(2-benzofuran-1,3-dione);ethane
CID 143680396
(4Z)-6-chloro-4-(methoxymethylidene)isoquinoline-1,3-dione
CID 82062795
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732
2',7'-dibromospiro[5,7-dihydrocyclopenta[f][2]benzofuran-6,9'-fluorene]-1,3-dione
CID 102052848
4-[(4-methoxyphenyl)methylidene]isochromene-1,3-dione
CID 3102747

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione?
The IUPAC name of 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione (CID 76563370) is 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione.
What is the SMILES notation for 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione?
The canonical SMILES for 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione is COC=C1C(=O)OC(=O)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione?
The InChIKey is QWQUCKSNGHAYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrO4/c1-15-5-9-8-4-6(12)2-3-7(8)10(13)16-11(9)14/h2-5H,1H3.
What are the key properties of 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione?
6-bromo-4-(methoxymethylidene)isochromene-1,3-dione has a molecular weight of 283.08 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(methoxymethylidene)isochromene-1,3-dione is sourced from PubChem (CID 76563370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).