(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

C10H7ClO4 — CID 7464521

IUPAC(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1O[C@H](C(=O)O)Cc2ccc(Cl)cc21
InChIInChI=1S/C10H7ClO4/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-2,4,8H,3H2,(H,12,13)/t8-/m0/s1
InChIKeyUVKLQENEDYQPHW-QMMMGPOBSA-N
MW226.61 g/mol
LogP1.51
Rot. Bonds1

About (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (PubChem CID 7464521) has the molecular formula C10H7ClO4 and a molecular weight of 226.61 g/mol. Its IUPAC name is (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
PubChem CID7464521
Molecular FormulaC10H7ClO4
Molecular Weight226.61 g/mol
Exact Mass226.00
IUPAC Name(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILESO=C1O[C@H](C(=O)O)Cc2ccc(Cl)cc21
InChIInChI=1S/C10H7ClO4/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-2,4,8H,3H2,(H,12,13)/t8-/m0/s1
InChIKeyUVKLQENEDYQPHW-QMMMGPOBSA-N
XLogP1.51
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.61
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 102551558
(2R)-6-chloro-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 42220830
6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 165442221
6-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517204
(3S)-7-chloro-N-[(2-methoxyphenyl)methyl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9151153
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
(3S)-N-(2,5-dichlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 941228
methyl (3R)-7-bromo-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 7464537
(3S)-N-(4-chloro-2-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 8569610
8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517223
3-(2,5-dichlorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 19863020
(3R)-7-methyl-N-(4-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2446771

Frequently Asked Questions

What is the IUPAC name of (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The IUPAC name of (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid (CID 7464521) is (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid.
What is the SMILES notation for (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The canonical SMILES for (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is O=C1O[C@H](C(=O)O)Cc2ccc(Cl)cc21.
What is the InChIKey of (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
The InChIKey is UVKLQENEDYQPHW-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H7ClO4/c11-6-2-1-5-3-8(9(12)13)15-10(14)7(5)4-6/h1-2,4,8H,3H2,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid?
(3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid has a molecular weight of 226.61 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid is sourced from PubChem (CID 7464521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).