2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C10H14N2O3 — CID 123867900

IUPAC2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC1C=CC2CO
InChIInChI=1S/C10H14N2O3/c1-2-5-15-12-8-3-4-9(7-13)11(6-8)10(12)14/h2-4,8-9,13H,1,5-7H2
InChIKeyUQKZFOKYZLNIHM-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.14
Rot. Bonds4

About 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 123867900) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID123867900
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC1C=CC2CO
InChIInChI=1S/C10H14N2O3/c1-2-5-15-12-8-3-4-9(7-13)11(6-8)10(12)14/h2-4,8-9,13H,1,5-7H2
InChIKeyUQKZFOKYZLNIHM-UHFFFAOYSA-N
XLogP0.14
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium [(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] sulfate
CID 155547636
[(2S,5R)-2-(hydroxymethyl)-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 89852472
6-Prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 21942175
(2S,5R)-2-(hydroxymethyl)-4-methyl-6-(prop-2-en-1-yloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89852052
(2S,5R)-6-(allyloxy)-2-(hydroxymethyl)-4-(prop-1-en-2-yl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89852119
(2S,5R)-6-(allyloxy)-2-(hydroxymethyl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89852367
(2S,5R)-6-(allyloxy)-3-(2-hydroxyethyl)-2-(hydroxymethyl)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89852684
(2S)-2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89863074
(2S,5R)-2-(hydroxymethyl)-3-methyl-6-(prop-2-en-1-yloxy)-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89863077
(2S)-3-(2-hydroxyethyl)-2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 89863105
(2S)-2-(hydroxymethyl)-3-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 117947948
(2S,5S)-2-(hydroxymethyl)-4-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
CID 122590183

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 123867900) is 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC1C=CC2CO.
What is the InChIKey of 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is UQKZFOKYZLNIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-5-15-12-8-3-4-9(7-13)11(6-8)10(12)14/h2-4,8-9,13H,1,5-7H2.
What are the key properties of 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 210.23 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 123867900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).