2,3,4,4a,5,6-hexahydroquinoline

C9H13N — CID 11062444

IUPAC2,3,4,4a,5,6-hexahydroquinoline
SMILESC1=CC2=NCCCC2CC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h2,6,8H,1,3-5,7H2
InChIKeyPBKFCLAHOWBPLU-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.19
Rot. Bonds

About 2,3,4,4a,5,6-hexahydroquinoline

2,3,4,4a,5,6-hexahydroquinoline (PubChem CID 11062444) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,3,4,4a,5,6-hexahydroquinoline.

Molecular Properties

Compound Name2,3,4,4a,5,6-hexahydroquinoline
PubChem CID11062444
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,3,4,4a,5,6-hexahydroquinoline
SMILESC1=CC2=NCCCC2CC1
InChIInChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h2,6,8H,1,3-5,7H2
InChIKeyPBKFCLAHOWBPLU-UHFFFAOYSA-N
XLogP2.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6-hexahydroquinoline?
The IUPAC name of 2,3,4,4a,5,6-hexahydroquinoline (CID 11062444) is 2,3,4,4a,5,6-hexahydroquinoline.
What is the SMILES notation for 2,3,4,4a,5,6-hexahydroquinoline?
The canonical SMILES for 2,3,4,4a,5,6-hexahydroquinoline is C1=CC2=NCCCC2CC1.
What is the InChIKey of 2,3,4,4a,5,6-hexahydroquinoline?
The InChIKey is PBKFCLAHOWBPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-2-6-9-8(4-1)5-3-7-10-9/h2,6,8H,1,3-5,7H2.
What are the key properties of 2,3,4,4a,5,6-hexahydroquinoline?
2,3,4,4a,5,6-hexahydroquinoline has a molecular weight of 135.21 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6-hexahydroquinoline is sourced from PubChem (CID 11062444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).