methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate

C8H5F2IN2O2 — CID 163443567

IUPACmethyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate
SMILESCOC(=O)c1cc(F)c(F)c2c1NI=N2
InChIInChI=1S/C8H5F2IN2O2/c1-15-8(14)3-2-4(9)5(10)7-6(3)12-11-13-7/h2H,1H3,(H,12,13)
InChIKeyBAPIIGNZPDIRSZ-UHFFFAOYSA-N
MW326.04 g/mol
LogP2.88
Rot. Bonds1

About methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate

methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate (PubChem CID 163443567) has the molecular formula C8H5F2IN2O2 and a molecular weight of 326.04 g/mol. Its IUPAC name is methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate
PubChem CID163443567
Molecular FormulaC8H5F2IN2O2
Molecular Weight326.04 g/mol
Exact Mass325.94
IUPAC Namemethyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate
SMILESCOC(=O)c1cc(F)c(F)c2c1NI=N2
InChIInChI=1S/C8H5F2IN2O2/c1-15-8(14)3-2-4(9)5(10)7-6(3)12-11-13-7/h2H,1H3,(H,12,13)
InChIKeyBAPIIGNZPDIRSZ-UHFFFAOYSA-N
XLogP2.88
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.04
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6,7-difluoro-3H-benzimidazole-4-carboxylate
CID 122686803
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
methyl 2,3-difluoro-5-formylbenzoate
CID 115021891
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
methyl 4-(tert-butylamino)-2,3,5-trifluorobenzoate;methyl 2,3,4,5-tetrafluorobenzoate
CID 167700409
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117453271
methyl 4-chloro-5,6,7-trifluoroquinoline-3-carboxylate
CID 102614483
3-fluoro-5-methoxycarbonyl-6-methylpyridine-2-carboxylic acid
CID 162377368
methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate
CID 175282660
methyl 4-bromo-5-fluoro-2-methyl-2,3-dihydro-1H-indole-7-carboxylate
CID 135369836

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate?
The IUPAC name of methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate (CID 163443567) is methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate.
What is the SMILES notation for methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate?
The canonical SMILES for methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate is COC(=O)c1cc(F)c(F)c2c1NI=N2.
What is the InChIKey of methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate?
The InChIKey is BAPIIGNZPDIRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2IN2O2/c1-15-8(14)3-2-4(9)5(10)7-6(3)12-11-13-7/h2H,1H3,(H,12,13).
What are the key properties of methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate?
methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate has a molecular weight of 326.04 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-8λ3-ioda-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-2-carboxylate is sourced from PubChem (CID 163443567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).