2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione

C15H10Cl2N2O2 — CID 106994091

IUPAC2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C15H10Cl2N2O2/c16-12-6-5-10(14(17)18-12)8-19-13(20)7-9-3-1-2-4-11(9)15(19)21/h1-6H,7-8H2
InChIKeyNFHLMJDFYVFRST-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.11
Rot. Bonds2

About 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione

2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 106994091) has the molecular formula C15H10Cl2N2O2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID106994091
Molecular FormulaC15H10Cl2N2O2
Molecular Weight321.16 g/mol
Exact Mass320.01
IUPAC Name2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1ccc(Cl)nc1Cl
InChIInChI=1S/C15H10Cl2N2O2/c16-12-6-5-10(14(17)18-12)8-19-13(20)7-9-3-1-2-4-11(9)15(19)21/h1-6H,7-8H2
InChIKeyNFHLMJDFYVFRST-UHFFFAOYSA-N
XLogP3.11
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4H-isoquinoline-1,3-dione
CID 60796606
2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 60975233
2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 54880599
2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione
CID 163466681
2-[[5-(methylamino)pyrazin-2-yl]methyl]-4H-isoquinoline-1,3-dione
CID 103057161
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
4-[(2,6-dichloro-3-pyridinyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 106994088
2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione
CID 63888868
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione (CID 106994091) is 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1Cc1ccc(Cl)nc1Cl.
What is the InChIKey of 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is NFHLMJDFYVFRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N2O2/c16-12-6-5-10(14(17)18-12)8-19-13(20)7-9-3-1-2-4-11(9)15(19)21/h1-6H,7-8H2.
What are the key properties of 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione?
2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 321.16 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 106994091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).