3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione

C16H12ClNO4 — CID 122395693

IUPAC3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione
SMILESCON1C(=O)c2ccccc2C(=O)C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO4/c1-22-18-15(20)13-5-3-2-4-12(13)14(19)16(18,21)10-6-8-11(17)9-7-10/h2-9,21H,1H3
InChIKeySMBOYDNENBYAOZ-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.39
Rot. Bonds2

About 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione

3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione (PubChem CID 122395693) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione
PubChem CID122395693
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Name3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione
SMILESCON1C(=O)c2ccccc2C(=O)C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO4/c1-22-18-15(20)13-5-3-2-4-12(13)14(19)16(18,21)10-6-8-11(17)9-7-10/h2-9,21H,1H3
InChIKeySMBOYDNENBYAOZ-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione?
The IUPAC name of 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione (CID 122395693) is 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione is CON1C(=O)c2ccccc2C(=O)C1(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione?
The InChIKey is SMBOYDNENBYAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-22-18-15(20)13-5-3-2-4-12(13)14(19)16(18,21)10-6-8-11(17)9-7-10/h2-9,21H,1H3.
What are the key properties of 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione?
3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione has a molecular weight of 317.73 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-hydroxy-2-methoxyisoquinoline-1,4-dione is sourced from PubChem (CID 122395693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).