6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one

C18H22ClNO — CID 63105410

IUPAC6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Cl)C3CC4CCC3C4)ccc21
InChIInChI=1S/C18H22ClNO/c1-20-16-6-4-14(10-13(16)5-7-17(20)21)18(19)15-9-11-2-3-12(15)8-11/h4,6,10-12,15,18H,2-3,5,7-9H2,1H3
InChIKeyMXLUQGMFYBDDHD-UHFFFAOYSA-N
MW303.83 g/mol
LogP4.31
Rot. Bonds2

About 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 63105410) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID63105410
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(Cl)C3CC4CCC3C4)ccc21
InChIInChI=1S/C18H22ClNO/c1-20-16-6-4-14(10-13(16)5-7-17(20)21)18(19)15-9-11-2-3-12(15)8-11/h4,6,10-12,15,18H,2-3,5,7-9H2,1H3
InChIKeyMXLUQGMFYBDDHD-UHFFFAOYSA-N
XLogP4.31
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 63105410) is 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(Cl)C3CC4CCC3C4)ccc21.
What is the InChIKey of 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is MXLUQGMFYBDDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-20-16-6-4-14(10-13(16)5-7-17(20)21)18(19)15-9-11-2-3-12(15)8-11/h4,6,10-12,15,18H,2-3,5,7-9H2,1H3.
What are the key properties of 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 303.83 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bicyclo[2.2.1]heptanyl(chloro)methyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 63105410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).