4,4a,5,6-tetrahydroquinoline

C9H11N — CID 121429499

IUPAC4,4a,5,6-tetrahydroquinoline
SMILESC1=CC2=NC=CCC2CC1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h2-3,6-8H,1,4-5H2
InChIKeyKOYMXZNQQKWCKC-UHFFFAOYSA-N
MW133.19 g/mol
LogP2.31
Rot. Bonds

About 4,4a,5,6-tetrahydroquinoline

4,4a,5,6-tetrahydroquinoline (PubChem CID 121429499) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 4,4a,5,6-tetrahydroquinoline.

Molecular Properties

Compound Name4,4a,5,6-tetrahydroquinoline
PubChem CID121429499
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name4,4a,5,6-tetrahydroquinoline
SMILESC1=CC2=NC=CCC2CC1
InChIInChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h2-3,6-8H,1,4-5H2
InChIKeyKOYMXZNQQKWCKC-UHFFFAOYSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6-tetrahydroquinoline?
The IUPAC name of 4,4a,5,6-tetrahydroquinoline (CID 121429499) is 4,4a,5,6-tetrahydroquinoline.
What is the SMILES notation for 4,4a,5,6-tetrahydroquinoline?
The canonical SMILES for 4,4a,5,6-tetrahydroquinoline is C1=CC2=NC=CCC2CC1.
What is the InChIKey of 4,4a,5,6-tetrahydroquinoline?
The InChIKey is KOYMXZNQQKWCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-6-9-8(4-1)5-3-7-10-9/h2-3,6-8H,1,4-5H2.
What are the key properties of 4,4a,5,6-tetrahydroquinoline?
4,4a,5,6-tetrahydroquinoline has a molecular weight of 133.19 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6-tetrahydroquinoline is sourced from PubChem (CID 121429499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).