7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

C15H16ClNO4 — CID 63105980

IUPAC7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(Cl)C3COCCO3)cc2C1=O
InChIInChI=1S/C15H16ClNO4/c1-17-13(18)7-9-2-3-10(6-11(9)15(17)19)14(16)12-8-20-4-5-21-12/h2-3,6,12,14H,4-5,7-8H2,1H3
InChIKeyHSKVYWJVEMRACQ-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.54
Rot. Bonds2

About 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione

7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (PubChem CID 63105980) has the molecular formula C15H16ClNO4 and a molecular weight of 309.75 g/mol. Its IUPAC name is 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
PubChem CID63105980
Molecular FormulaC15H16ClNO4
Molecular Weight309.75 g/mol
Exact Mass309.08
IUPAC Name7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione
SMILESCN1C(=O)Cc2ccc(C(Cl)C3COCCO3)cc2C1=O
InChIInChI=1S/C15H16ClNO4/c1-17-13(18)7-9-2-3-10(6-11(9)15(17)19)14(16)12-8-20-4-5-21-12/h2-3,6,12,14H,4-5,7-8H2,1H3
InChIKeyHSKVYWJVEMRACQ-UHFFFAOYSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione (CID 63105980) is 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is CN1C(=O)Cc2ccc(C(Cl)C3COCCO3)cc2C1=O.
What is the InChIKey of 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
The InChIKey is HSKVYWJVEMRACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4/c1-17-13(18)7-9-2-3-10(6-11(9)15(17)19)14(16)12-8-20-4-5-21-12/h2-3,6,12,14H,4-5,7-8H2,1H3.
What are the key properties of 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione?
7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione has a molecular weight of 309.75 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[chloro(1,4-dioxan-2-yl)methyl]-2-methyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63105980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).