3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one

C15H16Cl2N2O3 — CID 46081488

IUPAC3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(C3CCN(C(=O)C(Cl)Cl)CC3)c2c1
InChIInChI=1S/C15H16Cl2N2O3/c1-9-2-3-12-11(8-9)19(15(21)22-12)10-4-6-18(7-5-10)14(20)13(16)17/h2-3,8,10,13H,4-7H2,1H3
InChIKeyKYSFPUVSMGSDSJ-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.87
Rot. Bonds2

About 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one

3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 46081488) has the molecular formula C15H16Cl2N2O3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID46081488
Molecular FormulaC15H16Cl2N2O3
Molecular Weight343.21 g/mol
Exact Mass342.05
IUPAC Name3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one
SMILESCc1ccc2oc(=O)n(C3CCN(C(=O)C(Cl)Cl)CC3)c2c1
InChIInChI=1S/C15H16Cl2N2O3/c1-9-2-3-12-11(8-9)19(15(21)22-12)10-4-6-18(7-5-10)14(20)13(16)17/h2-3,8,10,13H,4-7H2,1H3
InChIKeyKYSFPUVSMGSDSJ-UHFFFAOYSA-N
XLogP2.87
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one (CID 46081488) is 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one is Cc1ccc2oc(=O)n(C3CCN(C(=O)C(Cl)Cl)CC3)c2c1.
What is the InChIKey of 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is KYSFPUVSMGSDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O3/c1-9-2-3-12-11(8-9)19(15(21)22-12)10-4-6-18(7-5-10)14(20)13(16)17/h2-3,8,10,13H,4-7H2,1H3.
What are the key properties of 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one?
3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 343.21 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dichloroacetyl)piperidin-4-yl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 46081488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).