1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one

C13H19NO — CID 140974130

IUPAC1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one
SMILESCC(C)CN1C(=O)CCC2CC=CC=C21
InChIInChI=1S/C13H19NO/c1-10(2)9-14-12-6-4-3-5-11(12)7-8-13(14)15/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyMORUKWCMYIVXMM-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.72
Rot. Bonds2

About 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one

1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one (PubChem CID 140974130) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one
PubChem CID140974130
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one
SMILESCC(C)CN1C(=O)CCC2CC=CC=C21
InChIInChI=1S/C13H19NO/c1-10(2)9-14-12-6-4-3-5-11(12)7-8-13(14)15/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyMORUKWCMYIVXMM-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one?
The IUPAC name of 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one (CID 140974130) is 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one is CC(C)CN1C(=O)CCC2CC=CC=C21.
What is the InChIKey of 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one?
The InChIKey is MORUKWCMYIVXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-10(2)9-14-12-6-4-3-5-11(12)7-8-13(14)15/h3-4,6,10-11H,5,7-9H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one?
1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3,4,4a,5-tetrahydroquinolin-2-one is sourced from PubChem (CID 140974130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).