(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one

C6H7NO2 — CID 10261089

IUPAC(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESO=C1[C@@H]2C=C[C@@H]2N1CO
InChIInChI=1S/C6H7NO2/c8-3-7-5-2-1-4(5)6(7)9/h1-2,4-5,8H,3H2/t4-,5+/m1/s1
InChIKeyMQIHAXYTYKOYBR-UHNVWZDZSA-N
MW125.13 g/mol
LogP-0.67
Rot. Bonds1

About (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one

(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 10261089) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID10261089
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESO=C1[C@@H]2C=C[C@@H]2N1CO
InChIInChI=1S/C6H7NO2/c8-3-7-5-2-1-4(5)6(7)9/h1-2,4-5,8H,3H2/t4-,5+/m1/s1
InChIKeyMQIHAXYTYKOYBR-UHNVWZDZSA-N
XLogP-0.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 10261089) is (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one is O=C1[C@@H]2C=C[C@@H]2N1CO.
What is the InChIKey of (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is MQIHAXYTYKOYBR-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H7NO2/c8-3-7-5-2-1-4(5)6(7)9/h1-2,4-5,8H,3H2/t4-,5+/m1/s1.
What are the key properties of (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one has a molecular weight of 125.13 g/mol, XLogP of -0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 10261089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).