5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one

C9H7ClO3 — CID 130120726

IUPAC5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c1ccc(O)c2Cl
InChIInChI=1S/C9H7ClO3/c10-8-5-3-4-13-9(12)6(5)1-2-7(8)11/h1-2,11H,3-4H2
InChIKeyPLTMMVKWLVJWSN-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.76
Rot. Bonds

About 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one

5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one (PubChem CID 130120726) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one
PubChem CID130120726
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one
SMILESO=C1OCCc2c1ccc(O)c2Cl
InChIInChI=1S/C9H7ClO3/c10-8-5-3-4-13-9(12)6(5)1-2-7(8)11/h1-2,11H,3-4H2
InChIKeyPLTMMVKWLVJWSN-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one (CID 130120726) is 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one is O=C1OCCc2c1ccc(O)c2Cl.
What is the InChIKey of 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one?
The InChIKey is PLTMMVKWLVJWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-8-5-3-4-13-9(12)6(5)1-2-7(8)11/h1-2,11H,3-4H2.
What are the key properties of 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one?
5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one has a molecular weight of 198.60 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-hydroxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 130120726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).