5,7-difluoro-1-oxoisochromene-3-carboxylic acid

C10H4F2O4 — CID 114517456

IUPAC5,7-difluoro-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)cc(F)cc2c(=O)o1
InChIInChI=1S/C10H4F2O4/c11-4-1-6-5(7(12)2-4)3-8(9(13)14)16-10(6)15/h1-3H,(H,13,14)
InChIKeySYBGBJMRTVJOPY-UHFFFAOYSA-N
MW226.13 g/mol
LogP1.77
Rot. Bonds1

About 5,7-difluoro-1-oxoisochromene-3-carboxylic acid

5,7-difluoro-1-oxoisochromene-3-carboxylic acid (PubChem CID 114517456) has the molecular formula C10H4F2O4 and a molecular weight of 226.13 g/mol. Its IUPAC name is 5,7-difluoro-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name5,7-difluoro-1-oxoisochromene-3-carboxylic acid
PubChem CID114517456
Molecular FormulaC10H4F2O4
Molecular Weight226.13 g/mol
Exact Mass226.01
IUPAC Name5,7-difluoro-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)cc(F)cc2c(=O)o1
InChIInChI=1S/C10H4F2O4/c11-4-1-6-5(7(12)2-4)3-8(9(13)14)16-10(6)15/h1-3H,(H,13,14)
InChIKeySYBGBJMRTVJOPY-UHFFFAOYSA-N
XLogP1.77
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,8-difluoro-1-oxoisochromene-3-carboxylic acid
CID 114517457
4-amino-5-fluoro-1-benzofuran-2-carboxylic acid
CID 82373023
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
bis(2,4,6-trifluorophenyl) oxalate
CID 23448587
8-fluoro-6-oxobenzo[c]chromene-3-carboxylic acid
CID 151070737
6-bromo-1-oxoisochromene-3-carboxylic acid
CID 114517449
4-bromo-5-fluoro-1-benzofuran-2-carboxylic acid
CID 83679343
1-(4,6-difluoro-1-benzofuran-2-yl)-2-methylpropan-1-one
CID 65428233
1-oxo-7-sulfoisochromene-3-carboxylic acid
CID 89328375
7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
CID 121414290
6-fluoro-4-oxo-8-piperazin-1-ylchromene-2-carboxylic acid
CID 22142224
7-chlorosulfonyl-1-oxoisochromene-3-carboxylic acid
CID 87854322

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 5,7-difluoro-1-oxoisochromene-3-carboxylic acid (CID 114517456) is 5,7-difluoro-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 5,7-difluoro-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 5,7-difluoro-1-oxoisochromene-3-carboxylic acid is O=C(O)c1cc2c(F)cc(F)cc2c(=O)o1.
What is the InChIKey of 5,7-difluoro-1-oxoisochromene-3-carboxylic acid?
The InChIKey is SYBGBJMRTVJOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F2O4/c11-4-1-6-5(7(12)2-4)3-8(9(13)14)16-10(6)15/h1-3H,(H,13,14).
What are the key properties of 5,7-difluoro-1-oxoisochromene-3-carboxylic acid?
5,7-difluoro-1-oxoisochromene-3-carboxylic acid has a molecular weight of 226.13 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 114517456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).