1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate

C6H9NO2 — CID 7059534

IUPAC1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
SMILESO=C([O-])C1=CC[NH2+]CC1
InChIInChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
InChIKeyKRVDMABBKYMBHG-UHFFFAOYSA-N
MW127.14 g/mol
LogP-2.37
Rot. Bonds1

About 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate

1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate (PubChem CID 7059534) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
PubChem CID7059534
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate
SMILESO=C([O-])C1=CC[NH2+]CC1
InChIInChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9)
InChIKeyKRVDMABBKYMBHG-UHFFFAOYSA-N
XLogP-2.37
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate?
The IUPAC name of 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate (CID 7059534) is 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate.
What is the SMILES notation for 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate?
The canonical SMILES for 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate is O=C([O-])C1=CC[NH2+]CC1.
What is the InChIKey of 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate?
The InChIKey is KRVDMABBKYMBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c8-6(9)5-1-3-7-4-2-5/h1,7H,2-4H2,(H,8,9).
What are the key properties of 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate?
1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate has a molecular weight of 127.14 g/mol, XLogP of -2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,6-tetrahydropyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7059534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).