2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol

C7H9NO3 — CID 167057508

IUPAC2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol
SMILESOCC(CO)N1c2cocc21
InChIInChI=1S/C7H9NO3/c9-1-5(2-10)8-6-3-11-4-7(6)8/h3-5,9-10H,1-2H2
InChIKeyDIDPYMMUFDDADS-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.08
Rot. Bonds3

About 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol

2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol (PubChem CID 167057508) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol
PubChem CID167057508
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol
SMILESOCC(CO)N1c2cocc21
InChIInChI=1S/C7H9NO3/c9-1-5(2-10)8-6-3-11-4-7(6)8/h3-5,9-10H,1-2H2
InChIKeyDIDPYMMUFDDADS-UHFFFAOYSA-N
XLogP0.08
TPSA56.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-(Furan-3-yl)morpholine
CID 12009355
(3S)-4-(furan-3-yl)-3-methylmorpholine
CID 141415715
6-Tert-butyl-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 146426768
1-(Furan-3-yl)aziridine
CID 163878463
6-(1,3-Dichloropropan-2-yl)-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 167057504
Diethyl 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propanedioate
CID 167057521
6-Methyl-3-oxa-6-azabicyclo[3.1.0]hexa-1,4-diene
CID 173756937

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol?
The IUPAC name of 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol (CID 167057508) is 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol.
What is the SMILES notation for 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol?
The canonical SMILES for 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol is OCC(CO)N1c2cocc21.
What is the InChIKey of 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol?
The InChIKey is DIDPYMMUFDDADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c9-1-5(2-10)8-6-3-11-4-7(6)8/h3-5,9-10H,1-2H2.
What are the key properties of 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol?
2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol has a molecular weight of 155.15 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxa-6-azabicyclo[3.1.0]hexa-1,4-dien-6-yl)propane-1,3-diol is sourced from PubChem (CID 167057508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).