3,4-dichloroisochromen-1-one

C9H4Cl2O2 — CID 1609

IUPAC3,4-dichloroisochromen-1-one
SMILESO=c1oc(Cl)c(Cl)c2ccccc12
InChIInChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKeySUGXUUGGLDCZKB-UHFFFAOYSA-N
MW215.03 g/mol
LogP3.10
Rot. Bonds

About 3,4-dichloroisochromen-1-one

3,4-dichloroisochromen-1-one (PubChem CID 1609) has the molecular formula C9H4Cl2O2 and a molecular weight of 215.03 g/mol. Its IUPAC name is 3,4-dichloroisochromen-1-one.

Molecular Properties

Compound Name3,4-dichloroisochromen-1-one
PubChem CID1609
Molecular FormulaC9H4Cl2O2
Molecular Weight215.03 g/mol
Exact Mass213.96
IUPAC Name3,4-dichloroisochromen-1-one
SMILESO=c1oc(Cl)c(Cl)c2ccccc12
InChIInChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H
InChIKeySUGXUUGGLDCZKB-UHFFFAOYSA-N
XLogP3.10
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.03
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 2-methylbenzoate
CID 66598
3-Phenyl-1H-2-benzopyran-1-one
CID 334102
Methyl o-toluate
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Isocoumarin
CID 68108
3-(2-Butyn-1-yl)-1H-2-benzopyran-1-one
CID 3083811
3,4-Dihydroisocoumarin
CID 78429
Homophthalic anhydride
CID 12801
Methyl 2-(4-chlorophenyl)benzoate
CID 1394484
Chloromethyl benzoate
CID 79257
4-Chlorobutyl Benzoate
CID 136761
5-Chloropentyl benzoate
CID 143250
1-Oxo-1H-2-benzopyran-3-carboxaldehyde
CID 12582097

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloroisochromen-1-one?
The IUPAC name of 3,4-dichloroisochromen-1-one (CID 1609) is 3,4-dichloroisochromen-1-one.
What is the SMILES notation for 3,4-dichloroisochromen-1-one?
The canonical SMILES for 3,4-dichloroisochromen-1-one is O=c1oc(Cl)c(Cl)c2ccccc12.
What is the InChIKey of 3,4-dichloroisochromen-1-one?
The InChIKey is SUGXUUGGLDCZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2O2/c10-7-5-3-1-2-4-6(5)9(12)13-8(7)11/h1-4H.
What are the key properties of 3,4-dichloroisochromen-1-one?
3,4-dichloroisochromen-1-one has a molecular weight of 215.03 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloroisochromen-1-one is sourced from PubChem (CID 1609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).