3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione

C19H14BrNO4 — CID 122179148

IUPAC3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2ccccc2-c2c1c1ccc(Br)cc1c(=O)n2C[C@H](O)CO
InChIInChI=1S/C19H14BrNO4/c20-10-5-6-12-15(7-10)19(25)21(8-11(23)9-22)17-13-3-1-2-4-14(13)18(24)16(12)17/h1-7,11,22-23H,8-9H2/t11-/m0/s1
InChIKeyNPYSFHYKUYONRX-NSHDSACASA-N
MW400.23 g/mol
LogP2.33
Rot. Bonds3

About 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione

3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 122179148) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

Compound Name3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione
PubChem CID122179148
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione
SMILESO=C1c2ccccc2-c2c1c1ccc(Br)cc1c(=O)n2C[C@H](O)CO
InChIInChI=1S/C19H14BrNO4/c20-10-5-6-12-15(7-10)19(25)21(8-11(23)9-22)17-13-3-1-2-4-14(13)18(24)16(12)17/h1-7,11,22-23H,8-9H2/t11-/m0/s1
InChIKeyNPYSFHYKUYONRX-NSHDSACASA-N
XLogP2.33
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione?
The IUPAC name of 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 122179148) is 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione.
What is the SMILES notation for 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione?
The canonical SMILES for 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione is O=C1c2ccccc2-c2c1c1ccc(Br)cc1c(=O)n2C[C@H](O)CO.
What is the InChIKey of 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione?
The InChIKey is NPYSFHYKUYONRX-NSHDSACASA-N. The full InChI is InChI=1S/C19H14BrNO4/c20-10-5-6-12-15(7-10)19(25)21(8-11(23)9-22)17-13-3-1-2-4-14(13)18(24)16(12)17/h1-7,11,22-23H,8-9H2/t11-/m0/s1.
What are the key properties of 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione?
3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 400.23 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-[(2S)-2,3-dihydroxypropyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 122179148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).