2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one

C6H7NO2 — CID 15182085

IUPAC2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESO=C1C2C=CC2N1CO
InChIInChI=1S/C6H7NO2/c8-3-7-5-2-1-4(5)6(7)9/h1-2,4-5,8H,3H2
InChIKeyMQIHAXYTYKOYBR-UHFFFAOYSA-N
MW125.13 g/mol
LogP-0.67
Rot. Bonds1

About 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one

2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one (PubChem CID 15182085) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
PubChem CID15182085
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
SMILESO=C1C2C=CC2N1CO
InChIInChI=1S/C6H7NO2/c8-3-7-5-2-1-4(5)6(7)9/h1-2,4-5,8H,3H2
InChIKeyMQIHAXYTYKOYBR-UHFFFAOYSA-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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Related Compounds

5-Isopropyl-5-azabicyclo(2.2.0)hex-2-ene-6-one
CID 542874
2-Ethyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013022
2-(2-Methylpropyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12013025
2-Butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955719
5-Methyl-6-keto-bicyclo(2.2.0)-5-aza-hex-2-ene
CID 542901
2-Propyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 14489644
(1R,4S)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 9989275
(1S,4R)-2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 10261089
(1S,4R)-2-propyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 11286494
(1S,4R)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 11815836
(1R,4S)-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12211603
(1R,4S)-2-butyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 12955720

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The IUPAC name of 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one (CID 15182085) is 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one.
What is the SMILES notation for 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The canonical SMILES for 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one is O=C1C2C=CC2N1CO.
What is the InChIKey of 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
The InChIKey is MQIHAXYTYKOYBR-UHFFFAOYSA-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.
What are the key properties of 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one?
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 2-(hydroxymethyl)-2-azabicyclo[2.2.0]hex-5-en-3-one is sourced from PubChem (CID 15182085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).