2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one

C9H10Cl3NO — CID 95366706

IUPAC2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one
SMILESO=C1C(Cl)=C(N2CCCCC2)C1(Cl)Cl
InChIInChI=1S/C9H10Cl3NO/c10-6-7(9(11,12)8(6)14)13-4-2-1-3-5-13/h1-5H2
InChIKeySEROWFMPARXNFA-UHFFFAOYSA-N
MW254.54 g/mol
LogP2.68
Rot. Bonds1

About 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one

2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one (PubChem CID 95366706) has the molecular formula C9H10Cl3NO and a molecular weight of 254.54 g/mol. Its IUPAC name is 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one
PubChem CID95366706
Molecular FormulaC9H10Cl3NO
Molecular Weight254.54 g/mol
Exact Mass252.98
IUPAC Name2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one
SMILESO=C1C(Cl)=C(N2CCCCC2)C1(Cl)Cl
InChIInChI=1S/C9H10Cl3NO/c10-6-7(9(11,12)8(6)14)13-4-2-1-3-5-13/h1-5H2
InChIKeySEROWFMPARXNFA-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one?
The IUPAC name of 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one (CID 95366706) is 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one.
What is the SMILES notation for 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one?
The canonical SMILES for 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one is O=C1C(Cl)=C(N2CCCCC2)C1(Cl)Cl.
What is the InChIKey of 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one?
The InChIKey is SEROWFMPARXNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NO/c10-6-7(9(11,12)8(6)14)13-4-2-1-3-5-13/h1-5H2.
What are the key properties of 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one?
2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one has a molecular weight of 254.54 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trichloro-3-piperidin-1-ylcyclobut-2-en-1-one is sourced from PubChem (CID 95366706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).