methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate

C10H8INO2 — CID 163802542

IUPACmethyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N=CC=I2
InChIInChI=1S/C10H8INO2/c1-14-10(13)7-2-3-8-9(6-7)12-5-4-11-8/h2-6H,1H3
InChIKeyNGGBGOIDMVMKGH-UHFFFAOYSA-N
MW301.08 g/mol
LogP2.13
Rot. Bonds1

About methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate

methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate (PubChem CID 163802542) has the molecular formula C10H8INO2 and a molecular weight of 301.08 g/mol. Its IUPAC name is methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate
PubChem CID163802542
Molecular FormulaC10H8INO2
Molecular Weight301.08 g/mol
Exact Mass300.96
IUPAC Namemethyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)N=CC=I2
InChIInChI=1S/C10H8INO2/c1-14-10(13)7-2-3-8-9(6-7)12-5-4-11-8/h2-6H,1H3
InChIKeyNGGBGOIDMVMKGH-UHFFFAOYSA-N
XLogP2.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate?
The IUPAC name of methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate (CID 163802542) is methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate.
What is the SMILES notation for methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate?
The canonical SMILES for methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate is COC(=O)c1ccc2c(c1)N=CC=I2.
What is the InChIKey of methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate?
The InChIKey is NGGBGOIDMVMKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8INO2/c1-14-10(13)7-2-3-8-9(6-7)12-5-4-11-8/h2-6H,1H3.
What are the key properties of methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate?
methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate has a molecular weight of 301.08 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2λ3-ioda-5-azabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene-8-carboxylate is sourced from PubChem (CID 163802542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).