2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione

C16H12ClNO2 — CID 1475564

IUPAC2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-15(19)9-12-5-1-2-7-14(12)16(18)20/h1-8H,9-10H2
InChIKeyPMMMSJCFWLKFEL-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.07
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione

2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 1475564) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID1475564
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-15(19)9-12-5-1-2-7-14(12)16(18)20/h1-8H,9-10H2
InChIKeyPMMMSJCFWLKFEL-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione (CID 1475564) is 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is PMMMSJCFWLKFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c17-13-6-3-4-11(8-13)10-18-15(19)9-12-5-1-2-7-14(12)16(18)20/h1-8H,9-10H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione?
2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 285.73 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 1475564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).