4,5,6,7-tetrahydrotrioxonin-7-amine

C6H11NO3 — CID 175289649

IUPAC4,5,6,7-tetrahydrotrioxonin-7-amine
SMILESNC1C=COOOCCC1
InChIInChI=1S/C6H11NO3/c7-6-2-1-4-8-10-9-5-3-6/h3,5-6H,1-2,4,7H2
InChIKeyDDHZDEJXYINBDE-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.50
Rot. Bonds

About 4,5,6,7-tetrahydrotrioxonin-7-amine

4,5,6,7-tetrahydrotrioxonin-7-amine (PubChem CID 175289649) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 4,5,6,7-tetrahydrotrioxonin-7-amine.

Molecular Properties

Compound Name4,5,6,7-tetrahydrotrioxonin-7-amine
PubChem CID175289649
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name4,5,6,7-tetrahydrotrioxonin-7-amine
SMILESNC1C=COOOCCC1
InChIInChI=1S/C6H11NO3/c7-6-2-1-4-8-10-9-5-3-6/h3,5-6H,1-2,4,7H2
InChIKeyDDHZDEJXYINBDE-UHFFFAOYSA-N
XLogP0.50
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydrotrioxonin-7-amine?
The IUPAC name of 4,5,6,7-tetrahydrotrioxonin-7-amine (CID 175289649) is 4,5,6,7-tetrahydrotrioxonin-7-amine.
What is the SMILES notation for 4,5,6,7-tetrahydrotrioxonin-7-amine?
The canonical SMILES for 4,5,6,7-tetrahydrotrioxonin-7-amine is NC1C=COOOCCC1.
What is the InChIKey of 4,5,6,7-tetrahydrotrioxonin-7-amine?
The InChIKey is DDHZDEJXYINBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c7-6-2-1-4-8-10-9-5-3-6/h3,5-6H,1-2,4,7H2.
What are the key properties of 4,5,6,7-tetrahydrotrioxonin-7-amine?
4,5,6,7-tetrahydrotrioxonin-7-amine has a molecular weight of 145.16 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydrotrioxonin-7-amine is sourced from PubChem (CID 175289649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).