3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one

C11H8Cl2O3 — CID 114517301

IUPAC3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one
SMILESCC(=O)C1Cc2c(ccc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C11H8Cl2O3/c1-5(14)9-4-7-6(11(15)16-9)2-3-8(12)10(7)13/h2-3,9H,4H2,1H3
InChIKeyMGQNQBJMLQMTEQ-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.66
Rot. Bonds1

About 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one

3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one (PubChem CID 114517301) has the molecular formula C11H8Cl2O3 and a molecular weight of 259.09 g/mol. Its IUPAC name is 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one
PubChem CID114517301
Molecular FormulaC11H8Cl2O3
Molecular Weight259.09 g/mol
Exact Mass257.99
IUPAC Name3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one
SMILESCC(=O)C1Cc2c(ccc(Cl)c2Cl)C(=O)O1
InChIInChI=1S/C11H8Cl2O3/c1-5(14)9-4-7-6(11(15)16-9)2-3-8(12)10(7)13/h2-3,9H,4H2,1H3
InChIKeyMGQNQBJMLQMTEQ-UHFFFAOYSA-N
XLogP2.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dichloro-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 165466053
5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 102551558
3-acetyl-6,7-dimethyl-3,4-dihydroisochromen-1-one
CID 114517292
8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 114517223
methyl 8-chloro-5-fluoro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517260
4,5-dichloro-3-methyl-2,3-dihydroinden-1-one
CID 11600962
N-(3,4-dichlorophenyl)-6-methyl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4870540
1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
CID 67297085
3-[2-oxo-2-(2,3,4-trichlorophenyl)ethyl]-3H-2-benzofuran-1-one
CID 54341151
methyl 5-bromo-7-chloro-1-oxo-3,4-dihydroisochromene-3-carboxylate
CID 114517269
N-(3-acetylphenyl)-6-chloro-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 4904890
(3S)-7,8-dichloro-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 172529872

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one?
The IUPAC name of 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one (CID 114517301) is 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one?
The canonical SMILES for 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one is CC(=O)C1Cc2c(ccc(Cl)c2Cl)C(=O)O1.
What is the InChIKey of 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one?
The InChIKey is MGQNQBJMLQMTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O3/c1-5(14)9-4-7-6(11(15)16-9)2-3-8(12)10(7)13/h2-3,9H,4H2,1H3.
What are the key properties of 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one?
3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one has a molecular weight of 259.09 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-5,6-dichloro-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 114517301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).