1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one

C14H21NO — CID 67625949

IUPAC1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one
SMILESCCCCCN1C(=O)CCC2CC=CC=C21
InChIInChI=1S/C14H21NO/c1-2-3-6-11-15-13-8-5-4-7-12(13)9-10-14(15)16/h4-5,8,12H,2-3,6-7,9-11H2,1H3
InChIKeyKNMCDDVJUNVMSX-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.26
Rot. Bonds4

About 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one

1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one (PubChem CID 67625949) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one
PubChem CID67625949
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one
SMILESCCCCCN1C(=O)CCC2CC=CC=C21
InChIInChI=1S/C14H21NO/c1-2-3-6-11-15-13-8-5-4-7-12(13)9-10-14(15)16/h4-5,8,12H,2-3,6-7,9-11H2,1H3
InChIKeyKNMCDDVJUNVMSX-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one?
The IUPAC name of 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one (CID 67625949) is 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one.
What is the SMILES notation for 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one?
The canonical SMILES for 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one is CCCCCN1C(=O)CCC2CC=CC=C21.
What is the InChIKey of 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one?
The InChIKey is KNMCDDVJUNVMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-6-11-15-13-8-5-4-7-12(13)9-10-14(15)16/h4-5,8,12H,2-3,6-7,9-11H2,1H3.
What are the key properties of 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one?
1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one has a molecular weight of 219.33 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3,4,4a,5-tetrahydroquinolin-2-one is sourced from PubChem (CID 67625949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).