1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione

C19H14Cl3NO2 — CID 3754731

IUPAC1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(Cl)c(Cl)c(Cl)c2N1CCCCC1
InChIInChI=1S/C19H14Cl3NO2/c20-14-12-13(19(25)11-7-3-2-6-10(11)18(12)24)17(16(22)15(14)21)23-8-4-1-5-9-23/h2-3,6-7H,1,4-5,8-9H2
InChIKeyIXECHRJYKUKIQA-UHFFFAOYSA-N
MW394.69 g/mol
LogP5.41
Rot. Bonds1

About 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione

1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione (PubChem CID 3754731) has the molecular formula C19H14Cl3NO2 and a molecular weight of 394.69 g/mol. Its IUPAC name is 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione.

Molecular Properties

Compound Name1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione
PubChem CID3754731
Molecular FormulaC19H14Cl3NO2
Molecular Weight394.69 g/mol
Exact Mass393.01
IUPAC Name1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1c(Cl)c(Cl)c(Cl)c2N1CCCCC1
InChIInChI=1S/C19H14Cl3NO2/c20-14-12-13(19(25)11-7-3-2-6-10(11)18(12)24)17(16(22)15(14)21)23-8-4-1-5-9-23/h2-3,6-7H,1,4-5,8-9H2
InChIKeyIXECHRJYKUKIQA-UHFFFAOYSA-N
XLogP5.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione?
The IUPAC name of 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione (CID 3754731) is 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione.
What is the SMILES notation for 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione?
The canonical SMILES for 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1c(Cl)c(Cl)c(Cl)c2N1CCCCC1.
What is the InChIKey of 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione?
The InChIKey is IXECHRJYKUKIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO2/c20-14-12-13(19(25)11-7-3-2-6-10(11)18(12)24)17(16(22)15(14)21)23-8-4-1-5-9-23/h2-3,6-7H,1,4-5,8-9H2.
What are the key properties of 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione?
1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione has a molecular weight of 394.69 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-4-piperidin-1-ylanthracene-9,10-dione is sourced from PubChem (CID 3754731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).