6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione

C16H14ClNO3 — CID 95988055

IUPAC6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCC[C@@H](CO)N1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C16H14ClNO3/c1-2-9(8-19)18-15(20)11-5-3-4-10-13(17)7-6-12(14(10)11)16(18)21/h3-7,9,19H,2,8H2,1H3/t9-/m0/s1
InChIKeyZADKVEZKJOYCLJ-VIFPVBQESA-N
MW303.75 g/mol
LogP2.86
Rot. Bonds3

About 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione

6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 95988055) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID95988055
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCC[C@@H](CO)N1C(=O)c2cccc3c(Cl)ccc(c23)C1=O
InChIInChI=1S/C16H14ClNO3/c1-2-9(8-19)18-15(20)11-5-3-4-10-13(17)7-6-12(14(10)11)16(18)21/h3-7,9,19H,2,8H2,1H3/t9-/m0/s1
InChIKeyZADKVEZKJOYCLJ-VIFPVBQESA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione (CID 95988055) is 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione is CC[C@@H](CO)N1C(=O)c2cccc3c(Cl)ccc(c23)C1=O.
What is the InChIKey of 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZADKVEZKJOYCLJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-2-9(8-19)18-15(20)11-5-3-4-10-13(17)7-6-12(14(10)11)16(18)21/h3-7,9,19H,2,8H2,1H3/t9-/m0/s1.
What are the key properties of 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione?
6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 303.75 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 95988055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).