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

C9H11IN2O2 — CID 122673409

IUPAC3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(I)=CC1C2
InChIInChI=1S/C9H11IN2O2/c1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13/h2,4,8H,1,3,5-6H2
InChIKeyYCUWZRTWPPTYSN-UHFFFAOYSA-N
MW306.10 g/mol
LogP1.54
Rot. Bonds3

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

3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 122673409) has the molecular formula C9H11IN2O2 and a molecular weight of 306.10 g/mol. Its IUPAC name is 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
PubChem CID122673409
Molecular FormulaC9H11IN2O2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Name3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one
SMILESC=CCON1C(=O)N2CC(I)=CC1C2
InChIInChI=1S/C9H11IN2O2/c1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13/h2,4,8H,1,3,5-6H2
InChIKeyYCUWZRTWPPTYSN-UHFFFAOYSA-N
XLogP1.54
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one (CID 122673409) is 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is C=CCON1C(=O)N2CC(I)=CC1C2.
What is the InChIKey of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is YCUWZRTWPPTYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2O2/c1-2-3-14-12-8-4-7(10)5-11(6-8)9(12)13/h2,4,8H,1,3,5-6H2.
What are the key properties of 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one?
3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 306.10 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-prop-2-enoxy-1,6-diazabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 122673409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).