fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate

C10H4BrFO5 — CID 145119336

IUPACfluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate
SMILESCc1oc2c(c1C(=O)OF)C(=O)C(Br)=CC2=O
InChIInChI=1S/C10H4BrFO5/c1-3-6(10(15)17-12)7-8(14)4(11)2-5(13)9(7)16-3/h2H,1H3
InChIKeyNEMJKDNTSARWLA-UHFFFAOYSA-N
MW303.04 g/mol
LogP2.29
Rot. Bonds1

About fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate

fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate (PubChem CID 145119336) has the molecular formula C10H4BrFO5 and a molecular weight of 303.04 g/mol. Its IUPAC name is fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namefluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate
PubChem CID145119336
Molecular FormulaC10H4BrFO5
Molecular Weight303.04 g/mol
Exact Mass301.92
IUPAC Namefluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate
SMILESCc1oc2c(c1C(=O)OF)C(=O)C(Br)=CC2=O
InChIInChI=1S/C10H4BrFO5/c1-3-6(10(15)17-12)7-8(14)4(11)2-5(13)9(7)16-3/h2H,1H3
InChIKeyNEMJKDNTSARWLA-UHFFFAOYSA-N
XLogP2.29
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.04
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

5-Acetyl-2-methylfuran-3-carboxylic acid
CID 91619863
5-Bromo-2-methyl-benzofuran-4,7-dione
CID 3009694
Methyl 5-methoxy-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate
CID 102226313
Ethyl 6-bromo-2-methyl-4,5-dioxo-4,5-dihydro-1-benzofuran-3-carboxylate
CID 2259428
2-Methyl-8-oxo-8H-cyclohepta[b]furan-3-carboxylic acid ethyl ester
CID 21608174
Ethyl 5-acetyl-2-methylfuran-3-carboxylate
CID 877315
Dimethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
CID 14387571
Diethyl 2-acetyl-5-methylfuran-3,4-dicarboxylate
CID 129874366
5-Bromo-2,3-dimethyl-1-benzofuran-4,7-dione
CID 11010540
Dimethyl 4,5-bis(dibromomethyl)furan-2,3-dicarboxylate
CID 11071479
6-Bromo-2,3-dimethyl-1-benzofuran-4,7-dione
CID 11107914
6-Bromo-2-methyl-1-benzofuran-4,7-dione
CID 11791329

Frequently Asked Questions

What is the IUPAC name of fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate?
The IUPAC name of fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate (CID 145119336) is fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate.
What is the SMILES notation for fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate?
The canonical SMILES for fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate is Cc1oc2c(c1C(=O)OF)C(=O)C(Br)=CC2=O.
What is the InChIKey of fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate?
The InChIKey is NEMJKDNTSARWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrFO5/c1-3-6(10(15)17-12)7-8(14)4(11)2-5(13)9(7)16-3/h2H,1H3.
What are the key properties of fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate?
fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate has a molecular weight of 303.04 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 5-bromo-2-methyl-4,7-dioxo-1-benzofuran-3-carboxylate is sourced from PubChem (CID 145119336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).