5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

C10H6Cl2O4 — CID 102551558

IUPAC5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C10H6Cl2O4/c11-4-1-6-5(7(12)2-4)3-8(9(13)14)16-10(6)15/h1-2,8H,3H2,(H,13,14)
InChIKeyWLHFPVXASOVTDT-UHFFFAOYSA-N
MW261.06 g/mol
LogP2.16
Rot. Bonds1

About 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 102551558) has the molecular formula C10H6Cl2O4 and a molecular weight of 261.06 g/mol. Its IUPAC name is 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID102551558
Molecular FormulaC10H6Cl2O4
Molecular Weight261.06 g/mol
Exact Mass259.96
IUPAC Name5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1OC(C(=O)O)Cc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C10H6Cl2O4/c11-4-1-6-5(7(12)2-4)3-8(9(13)14)16-10(6)15/h1-2,8H,3H2,(H,13,14)
InChIKeyWLHFPVXASOVTDT-UHFFFAOYSA-N
XLogP2.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.06
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-Chloro-3-methyl-1-oxoisochromane-3-carboxylic acid
CID 16649023
Methyl 6-chloro-1-oxoisochromane-3-carboxylate
CID 17015166
6-Chloro-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one
CID 12349216
5-Chloro-3-methyl-3,4-dihydroisocoumarin
CID 15687882
(2S)-2-[5-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-2-(2,2-dimethylpropanoyloxy)acetic acid
CID 132538843
methyl (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 139041292
Methyl 7-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 113594994
methyl 7-chloro-6-fluoro-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 113595037
7-Chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517215
8-Chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517223
7-Chloro-6-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517226
6-Chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517230

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (CID 102551558) is 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is O=C1OC(C(=O)O)Cc2c(Cl)cc(Cl)cc21.
What is the InChIKey of 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is WLHFPVXASOVTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2O4/c11-4-1-6-5(7(12)2-4)3-8(9(13)14)16-10(6)15/h1-2,8H,3H2,(H,13,14).
What are the key properties of 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 261.06 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 102551558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).