6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C9H13NO4 — CID 115010058

IUPAC6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1CCCO
InChIInChI=1S/C9H13NO4/c11-3-1-2-10-8(13)6-5(4-12)7(6)9(10)14/h5-7,11-12H,1-4H2
InChIKeyVULYMFJHTFBXIO-UHFFFAOYSA-N
MW199.21 g/mol
LogP-1.41
Rot. Bonds4

About 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115010058) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115010058
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1CCCO
InChIInChI=1S/C9H13NO4/c11-3-1-2-10-8(13)6-5(4-12)7(6)9(10)14/h5-7,11-12H,1-4H2
InChIKeyVULYMFJHTFBXIO-UHFFFAOYSA-N
XLogP-1.41
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115010058) is 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2C(CO)C2C(=O)N1CCCO.
What is the InChIKey of 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is VULYMFJHTFBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-3-1-2-10-8(13)6-5(4-12)7(6)9(10)14/h5-7,11-12H,1-4H2.
What are the key properties of 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 199.21 g/mol, XLogP of -1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-(3-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115010058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).