5,8-difluoro-1-oxoisochromene-3-carboxylic acid

C10H4F2O4 — CID 114517457

IUPAC5,8-difluoro-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)ccc(F)c2c(=O)o1
InChIInChI=1S/C10H4F2O4/c11-5-1-2-6(12)8-4(5)3-7(9(13)14)16-10(8)15/h1-3H,(H,13,14)
InChIKeySANVPINIGIOERB-UHFFFAOYSA-N
MW226.13 g/mol
LogP1.77
Rot. Bonds1

About 5,8-difluoro-1-oxoisochromene-3-carboxylic acid

5,8-difluoro-1-oxoisochromene-3-carboxylic acid (PubChem CID 114517457) has the molecular formula C10H4F2O4 and a molecular weight of 226.13 g/mol. Its IUPAC name is 5,8-difluoro-1-oxoisochromene-3-carboxylic acid.

Molecular Properties

Compound Name5,8-difluoro-1-oxoisochromene-3-carboxylic acid
PubChem CID114517457
Molecular FormulaC10H4F2O4
Molecular Weight226.13 g/mol
Exact Mass226.01
IUPAC Name5,8-difluoro-1-oxoisochromene-3-carboxylic acid
SMILESO=C(O)c1cc2c(F)ccc(F)c2c(=O)o1
InChIInChI=1S/C10H4F2O4/c11-5-1-2-6(12)8-4(5)3-7(9(13)14)16-10(8)15/h1-3H,(H,13,14)
InChIKeySANVPINIGIOERB-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

5,7-difluoro-1-oxoisochromene-3-carboxylic acid
CID 114517456
4-amino-5-fluoro-1-benzofuran-2-carboxylic acid
CID 82373023
4-bromo-5-fluoro-1-benzofuran-2-carboxylic acid
CID 83679343
7-fluoro-4-(trifluoromethyl)-1-benzofuran-2-carboxylic acid
CID 121414290
6,7-difluoro-4-oxochromene-2-carboxylic acid
CID 11974463
6-bromo-1-oxoisochromene-3-carboxylic acid
CID 114517449
6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid
CID 139590043
7-fluoro-1-benzofuran-2-carboxylic acid
CID 22244304
8-bromo-5-fluoro-1-oxo-2H-isoquinoline-3-carboxylic acid
CID 114517726
1-oxo-7-sulfoisochromene-3-carboxylic acid
CID 89328375
1-(4,5-difluoro-1-benzofuran-2-yl)ethanone
CID 83410460
7-chloro-4H-furo[2,3-b]indole-2-carboxylic acid
CID 96595112

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-1-oxoisochromene-3-carboxylic acid?
The IUPAC name of 5,8-difluoro-1-oxoisochromene-3-carboxylic acid (CID 114517457) is 5,8-difluoro-1-oxoisochromene-3-carboxylic acid.
What is the SMILES notation for 5,8-difluoro-1-oxoisochromene-3-carboxylic acid?
The canonical SMILES for 5,8-difluoro-1-oxoisochromene-3-carboxylic acid is O=C(O)c1cc2c(F)ccc(F)c2c(=O)o1.
What is the InChIKey of 5,8-difluoro-1-oxoisochromene-3-carboxylic acid?
The InChIKey is SANVPINIGIOERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F2O4/c11-5-1-2-6(12)8-4(5)3-7(9(13)14)16-10(8)15/h1-3H,(H,13,14).
What are the key properties of 5,8-difluoro-1-oxoisochromene-3-carboxylic acid?
5,8-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 5,8-difluoro-1-oxoisochromene-3-carboxylic acid is sourced from PubChem (CID 114517457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).