8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one

C7H7IN2O — CID 145262113

IUPAC8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one
SMILESCN1CC2=C(C=CI=N2)C1=O
InChIInChI=1S/C7H7IN2O/c1-10-4-6-5(7(10)11)2-3-8-9-6/h2-3H,4H2,1H3
InChIKeyYXHIWGIGFOEJMU-UHFFFAOYSA-N
MW262.05 g/mol
LogP1.39
Rot. Bonds

About 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one

8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one (PubChem CID 145262113) has the molecular formula C7H7IN2O and a molecular weight of 262.05 g/mol. Its IUPAC name is 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one
PubChem CID145262113
Molecular FormulaC7H7IN2O
Molecular Weight262.05 g/mol
Exact Mass261.96
IUPAC Name8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one
SMILESCN1CC2=C(C=CI=N2)C1=O
InChIInChI=1S/C7H7IN2O/c1-10-4-6-5(7(10)11)2-3-8-9-6/h2-3H,4H2,1H3
InChIKeyYXHIWGIGFOEJMU-UHFFFAOYSA-N
XLogP1.39
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one?
The IUPAC name of 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one (CID 145262113) is 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one.
What is the SMILES notation for 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one?
The canonical SMILES for 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one is CN1CC2=C(C=CI=N2)C1=O.
What is the InChIKey of 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one?
The InChIKey is YXHIWGIGFOEJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN2O/c1-10-4-6-5(7(10)11)2-3-8-9-6/h2-3H,4H2,1H3.
What are the key properties of 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one?
8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one has a molecular weight of 262.05 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3λ3-ioda-2,8-diazabicyclo[4.3.0]nona-1(6),2,4-trien-7-one is sourced from PubChem (CID 145262113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).