7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid

C8H12N2O3 — CID 91219350

IUPAC7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid
SMILESNC1CC=CCC(C(=O)O)NC1=O
InChIInChI=1S/C8H12N2O3/c9-5-3-1-2-4-6(8(12)13)10-7(5)11/h1-2,5-6H,3-4,9H2,(H,10,11)(H,12,13)
InChIKeyCVYYZOZUBOPLSK-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.77
Rot. Bonds1

About 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid

7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid (PubChem CID 91219350) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid.

Molecular Properties

Compound Name7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid
PubChem CID91219350
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid
SMILESNC1CC=CCC(C(=O)O)NC1=O
InChIInChI=1S/C8H12N2O3/c9-5-3-1-2-4-6(8(12)13)10-7(5)11/h1-2,5-6H,3-4,9H2,(H,10,11)(H,12,13)
InChIKeyCVYYZOZUBOPLSK-UHFFFAOYSA-N
XLogP-0.77
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid?
The IUPAC name of 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid (CID 91219350) is 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid.
What is the SMILES notation for 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid?
The canonical SMILES for 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid is NC1CC=CCC(C(=O)O)NC1=O.
What is the InChIKey of 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid?
The InChIKey is CVYYZOZUBOPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c9-5-3-1-2-4-6(8(12)13)10-7(5)11/h1-2,5-6H,3-4,9H2,(H,10,11)(H,12,13).
What are the key properties of 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid?
7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of -0.77, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-8-oxo-2,3,6,7-tetrahydro-1H-azocine-2-carboxylic acid is sourced from PubChem (CID 91219350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).