1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid

C10H13NO2 — CID 67358150

IUPAC1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid
SMILESO=C(O)C1CCNC2=CC=CCC21
InChIInChI=1S/C10H13NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-2,4,7-8,11H,3,5-6H2,(H,12,13)
InChIKeyHQOXDGCJPLTQGN-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.14
Rot. Bonds1

About 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid

1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid (PubChem CID 67358150) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid
PubChem CID67358150
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid
SMILESO=C(O)C1CCNC2=CC=CCC21
InChIInChI=1S/C10H13NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-2,4,7-8,11H,3,5-6H2,(H,12,13)
InChIKeyHQOXDGCJPLTQGN-UHFFFAOYSA-N
XLogP1.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid?
The IUPAC name of 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid (CID 67358150) is 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid.
What is the SMILES notation for 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid?
The canonical SMILES for 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid is O=C(O)C1CCNC2=CC=CCC21.
What is the InChIKey of 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid?
The InChIKey is HQOXDGCJPLTQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-2,4,7-8,11H,3,5-6H2,(H,12,13).
What are the key properties of 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid?
1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid has a molecular weight of 179.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5-hexahydroquinoline-4-carboxylic acid is sourced from PubChem (CID 67358150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).