2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

C11H16N2O3 — CID 123912813

IUPAC2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC1C(C)=CC2CO
InChIInChI=1S/C11H16N2O3/c1-3-4-16-13-10-6-12(11(13)15)9(7-14)5-8(10)2/h3,5,9-10,14H,1,4,6-7H2,2H3
InChIKeyMQYPWKQWWLQQMM-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.53
Rot. Bonds4

About 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one

2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 123912813) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID123912813
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC1C(C)=CC2CO
InChIInChI=1S/C11H16N2O3/c1-3-4-16-13-10-6-12(11(13)15)9(7-14)5-8(10)2/h3,5,9-10,14H,1,4,6-7H2,2H3
InChIKeyMQYPWKQWWLQQMM-UHFFFAOYSA-N
XLogP0.53
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 123912813) is 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC1C(C)=CC2CO.
What is the InChIKey of 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is MQYPWKQWWLQQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-4-16-13-10-6-12(11(13)15)9(7-14)5-8(10)2/h3,5,9-10,14H,1,4,6-7H2,2H3.
What are the key properties of 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 224.26 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-methyl-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 123912813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).