4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol

C7H13NO2 — CID 54131053

IUPAC4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol
SMILESNC1CC=CCOCC1O
InChIInChI=1S/C7H13NO2/c8-6-3-1-2-4-10-5-7(6)9/h1-2,6-7,9H,3-5,8H2
InChIKeyNUKGOYMBUAHETK-UHFFFAOYSA-N
MW143.19 g/mol
LogP-0.35
Rot. Bonds

About 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol

4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol (PubChem CID 54131053) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol.

Molecular Properties

Compound Name4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol
PubChem CID54131053
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol
SMILESNC1CC=CCOCC1O
InChIInChI=1S/C7H13NO2/c8-6-3-1-2-4-10-5-7(6)9/h1-2,6-7,9H,3-5,8H2
InChIKeyNUKGOYMBUAHETK-UHFFFAOYSA-N
XLogP-0.35
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
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 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
The IUPAC name of 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol (CID 54131053) is 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol.
What is the SMILES notation for 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
The canonical SMILES for 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol is NC1CC=CCOCC1O.
What is the InChIKey of 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
The InChIKey is NUKGOYMBUAHETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c8-6-3-1-2-4-10-5-7(6)9/h1-2,6-7,9H,3-5,8H2.
What are the key properties of 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol?
4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol has a molecular weight of 143.19 g/mol, XLogP of -0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,4,5,8-tetrahydro-2H-oxocin-3-ol is sourced from PubChem (CID 54131053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).