3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one

C15H22ClNO — CID 82522306

IUPAC3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCCn1c2c(cc(CCl)c1=O)CCCC2
InChIInChI=1S/C15H22ClNO/c1-2-3-6-9-17-14-8-5-4-7-12(14)10-13(11-16)15(17)18/h10H,2-9,11H2,1H3
InChIKeyBTTKUZHJIMICGB-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.66
Rot. Bonds5

About 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one

3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 82522306) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID82522306
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCCn1c2c(cc(CCl)c1=O)CCCC2
InChIInChI=1S/C15H22ClNO/c1-2-3-6-9-17-14-8-5-4-7-12(14)10-13(11-16)15(17)18/h10H,2-9,11H2,1H3
InChIKeyBTTKUZHJIMICGB-UHFFFAOYSA-N
XLogP3.66
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one (CID 82522306) is 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one is CCCCCn1c2c(cc(CCl)c1=O)CCCC2.
What is the InChIKey of 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is BTTKUZHJIMICGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-2-3-6-9-17-14-8-5-4-7-12(14)10-13(11-16)15(17)18/h10H,2-9,11H2,1H3.
What are the key properties of 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one?
3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 267.80 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-pentyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 82522306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).