7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

C10H9ClO4 — CID 163069913

IUPAC7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(ccc(Cl)c2O)C1O
InChIInChI=1S/C10H9ClO4/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,12-13H,1H3
InChIKeyFHGHJJYPQAOONX-UHFFFAOYSA-N
MW228.63 g/mol
LogP1.64
Rot. Bonds

About 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (PubChem CID 163069913) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
PubChem CID163069913
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILESCC1OC(=O)c2c(ccc(Cl)c2O)C1O
InChIInChI=1S/C10H9ClO4/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,12-13H,1H3
InChIKeyFHGHJJYPQAOONX-UHFFFAOYSA-N
XLogP1.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one (CID 163069913) is 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is CC1OC(=O)c2c(ccc(Cl)c2O)C1O.
What is the InChIKey of 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
The InChIKey is FHGHJJYPQAOONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-4-8(12)5-2-3-6(11)9(13)7(5)10(14)15-4/h2-4,8,12-13H,1H3.
What are the key properties of 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one?
7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one has a molecular weight of 228.63 g/mol, XLogP of 1.64, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 163069913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).