1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one

C12H13Cl2NO — CID 54269728

IUPAC1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one
SMILESO=C(CC1CCc2ccccc2N1)C(Cl)Cl
InChIInChI=1S/C12H13Cl2NO/c13-12(14)11(16)7-9-6-5-8-3-1-2-4-10(8)15-9/h1-4,9,12,15H,5-7H2
InChIKeyRJHFTKKGVXXFJP-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.18
Rot. Bonds3

About 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one

1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one (PubChem CID 54269728) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one.

Molecular Properties

Compound Name1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one
PubChem CID54269728
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one
SMILESO=C(CC1CCc2ccccc2N1)C(Cl)Cl
InChIInChI=1S/C12H13Cl2NO/c13-12(14)11(16)7-9-6-5-8-3-1-2-4-10(8)15-9/h1-4,9,12,15H,5-7H2
InChIKeyRJHFTKKGVXXFJP-UHFFFAOYSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.18
H-Bond Donors ≤ 51
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 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one?
The IUPAC name of 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one (CID 54269728) is 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one.
What is the SMILES notation for 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one?
The canonical SMILES for 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one is O=C(CC1CCc2ccccc2N1)C(Cl)Cl.
What is the InChIKey of 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one?
The InChIKey is RJHFTKKGVXXFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-12(14)11(16)7-9-6-5-8-3-1-2-4-10(8)15-9/h1-4,9,12,15H,5-7H2.
What are the key properties of 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one?
1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one has a molecular weight of 258.15 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dichloro-3-(1,2,3,4-tetrahydroquinolin-2-yl)propan-2-one is sourced from PubChem (CID 54269728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).