1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one

C13H18ClNO — CID 13169242

IUPAC1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCn1c2c(cc(Cl)c1=O)CCCC2
InChIInChI=1S/C13H18ClNO/c1-2-3-8-15-12-7-5-4-6-10(12)9-11(14)13(15)16/h9H,2-8H2,1H3
InChIKeyIZCMDDQYUIXOFC-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.18
Rot. Bonds3

About 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one

1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 13169242) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID13169242
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCCCn1c2c(cc(Cl)c1=O)CCCC2
InChIInChI=1S/C13H18ClNO/c1-2-3-8-15-12-7-5-4-6-10(12)9-11(14)13(15)16/h9H,2-8H2,1H3
InChIKeyIZCMDDQYUIXOFC-UHFFFAOYSA-N
XLogP3.18
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one (CID 13169242) is 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one is CCCCn1c2c(cc(Cl)c1=O)CCCC2.
What is the InChIKey of 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is IZCMDDQYUIXOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-2-3-8-15-12-7-5-4-6-10(12)9-11(14)13(15)16/h9H,2-8H2,1H3.
What are the key properties of 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one?
1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 239.75 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 13169242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).