3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one

C11H14BrNO — CID 112547546

IUPAC3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCn1c2c(cc(Br)c1=O)CCCC2
InChIInChI=1S/C11H14BrNO/c1-2-13-10-6-4-3-5-8(10)7-9(12)11(13)14/h7H,2-6H2,1H3
InChIKeyPWBNCEJWOLCYMC-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.51
Rot. Bonds1

About 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one

3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 112547546) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID112547546
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one
SMILESCCn1c2c(cc(Br)c1=O)CCCC2
InChIInChI=1S/C11H14BrNO/c1-2-13-10-6-4-3-5-8(10)7-9(12)11(13)14/h7H,2-6H2,1H3
InChIKeyPWBNCEJWOLCYMC-UHFFFAOYSA-N
XLogP2.51
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one (CID 112547546) is 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one is CCn1c2c(cc(Br)c1=O)CCCC2.
What is the InChIKey of 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is PWBNCEJWOLCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-2-13-10-6-4-3-5-8(10)7-9(12)11(13)14/h7H,2-6H2,1H3.
What are the key properties of 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one?
3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 256.14 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-ethyl-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 112547546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).