CID 163804710

C15H19I2NO6-2 — CID 163804710

IUPAC—
SMILESCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C([I-]C)C1N[I-]1
InChIInChI=1S/C15H19I2NO6/c1-3-22-13(19)7-5-4-6-8(7)14(20)23-10(6)11(5)24-15(21)9(16-2)12-17-18-12/h5-12,18H,3-4H2,1-2H3/q-2
InChIKeyRVIUTMZVENPXTC-UHFFFAOYSA-N
MW563.13 g/mol
LogP-6.71
Rot. Bonds6

About CID 163804710

CID 163804710 (PubChem CID 163804710) has the molecular formula C15H19I2NO6-2 and a molecular weight of 563.13 g/mol.

Molecular Properties

Compound NameCID 163804710
PubChem CID163804710
Molecular FormulaC15H19I2NO6-2
Molecular Weight563.13 g/mol
Exact Mass562.93
IUPAC Name—
SMILESCCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C([I-]C)C1N[I-]1
InChIInChI=1S/C15H19I2NO6/c1-3-22-13(19)7-5-4-6-8(7)14(20)23-10(6)11(5)24-15(21)9(16-2)12-17-18-12/h5-12,18H,3-4H2,1-2H3/q-2
InChIKeyRVIUTMZVENPXTC-UHFFFAOYSA-N
XLogP-6.71
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.13
LogP ≤ 5-6.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,2R,3S,6R,7R,9S)-2-bromo-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124837487
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
methoxymethyl 5-oxo-2-propanoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 147501278
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
2,2,3,3,3-pentafluoropropyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918627
2,2,4,4,4-pentafluorobutyl 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918610
2,2,3,4,4,4-hexafluorobutyl 5-oxo-2-prop-2-enoyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89345042
methyl 2-[2-(hydroxymethyl)prop-2-enoyloxy]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59217610
methyl 2-(2-amino-2-ethyl-4,4-dimethylpentanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 145198447
2-[2-(1-hydroxyethoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
CID 169012901
2,2,3,3,4,4,5,5-octafluoropentyl 2-(2-fluoroprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58918606

Frequently Asked Questions

What is the IUPAC name of CID 163804710?
The IUPAC name of CID 163804710 (CID 163804710) is not available.
What is the SMILES notation for CID 163804710?
The canonical SMILES for CID 163804710 is CCOC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)C([I-]C)C1N[I-]1.
What is the InChIKey of CID 163804710?
The InChIKey is RVIUTMZVENPXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19I2NO6/c1-3-22-13(19)7-5-4-6-8(7)14(20)23-10(6)11(5)24-15(21)9(16-2)12-17-18-12/h5-12,18H,3-4H2,1-2H3/q-2.
What are the key properties of CID 163804710?
CID 163804710 has a molecular weight of 563.13 g/mol, XLogP of -6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163804710 is sourced from PubChem (CID 163804710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).