4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one

C16H16ClNO — CID 54039563

IUPAC4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILESCC1=NC2=C(C(=O)CCC2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H16ClNO/c1-10-8-13(11-4-2-5-12(17)9-11)16-14(18-10)6-3-7-15(16)19/h2,4-5,9,13H,3,6-8H2,1H3
InChIKeyLLJQYSSYIHGTJN-UHFFFAOYSA-N
MW273.76 g/mol
LogP4.30
Rot. Bonds1

About 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one

4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one (PubChem CID 54039563) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
PubChem CID54039563
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILESCC1=NC2=C(C(=O)CCC2)C(c2cccc(Cl)c2)C1
InChIInChI=1S/C16H16ClNO/c1-10-8-13(11-4-2-5-12(17)9-11)16-14(18-10)6-3-7-15(16)19/h2,4-5,9,13H,3,6-8H2,1H3
InChIKeyLLJQYSSYIHGTJN-UHFFFAOYSA-N
XLogP4.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The IUPAC name of 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one (CID 54039563) is 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one is CC1=NC2=C(C(=O)CCC2)C(c2cccc(Cl)c2)C1.
What is the InChIKey of 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The InChIKey is LLJQYSSYIHGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c1-10-8-13(11-4-2-5-12(17)9-11)16-14(18-10)6-3-7-15(16)19/h2,4-5,9,13H,3,6-8H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one has a molecular weight of 273.76 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one is sourced from PubChem (CID 54039563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).