1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

C8H12N2O2 — CID 67616196

IUPAC1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC(N)(N)O.c1cc2ccc1o2
InChIInChI=1S/C6H4O.C2H8N2O/c1-2-6-4-3-5(1)7-6;1-2(3,4)5/h1-4H;5H,3-4H2,1H3
InChIKeyFCFPPAZGHADDHH-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.44
Rot. Bonds

About 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene

1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (PubChem CID 67616196) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.

Molecular Properties

Compound Name1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
PubChem CID67616196
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene
SMILESCC(N)(N)O.c1cc2ccc1o2
InChIInChI=1S/C6H4O.C2H8N2O/c1-2-6-4-3-5(1)7-6;1-2(3,4)5/h1-4H;5H,3-4H2,1H3
InChIKeyFCFPPAZGHADDHH-UHFFFAOYSA-N
XLogP0.44
TPSA85.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The IUPAC name of 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene (CID 67616196) is 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene.
What is the SMILES notation for 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The canonical SMILES for 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is CC(N)(N)O.c1cc2ccc1o2.
What is the InChIKey of 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
The InChIKey is FCFPPAZGHADDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O.C2H8N2O/c1-2-6-4-3-5(1)7-6;1-2(3,4)5/h1-4H;5H,3-4H2,1H3.
What are the key properties of 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene?
1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene has a molecular weight of 168.20 g/mol, XLogP of 0.44, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminoethanol;7-oxabicyclo[2.2.1]hepta-1,3,5-triene is sourced from PubChem (CID 67616196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).