CID 163909686

C15H20B2I2NO2- — CID 163909686

IUPAC—
SMILESO=C(OC1(C2CC3CCC2C3)CCCC1)C1(C23[B]I2[B]3)N[I-]1
InChIInChI=1S/C15H20B2I2NO2/c21-12(14(18-20-14)15-16-19(15)17-15)22-13(5-1-2-6-13)11-8-9-3-4-10(11)7-9/h9-11,20H,1-8H2/q-1
InChIKeyBFTBIKNFUKKGMP-UHFFFAOYSA-N
MW521.76 g/mol
LogP-0.99
Rot. Bonds4

About CID 163909686

CID 163909686 (PubChem CID 163909686) has the molecular formula C15H20B2I2NO2- and a molecular weight of 521.76 g/mol.

Molecular Properties

Compound NameCID 163909686
PubChem CID163909686
Molecular FormulaC15H20B2I2NO2-
Molecular Weight521.76 g/mol
Exact Mass521.98
IUPAC Name—
SMILESO=C(OC1(C2CC3CCC2C3)CCCC1)C1(C23[B]I2[B]3)N[I-]1
InChIInChI=1S/C15H20B2I2NO2/c21-12(14(18-20-14)15-16-19(15)17-15)22-13(5-1-2-6-13)11-8-9-3-4-10(11)7-9/h9-11,20H,1-8H2/q-1
InChIKeyBFTBIKNFUKKGMP-UHFFFAOYSA-N
XLogP-0.99
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.76
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 163778187
[1-(2-bicyclo[2.2.1]heptanyl)cyclohexyl] 2,2-dimethylbutanoate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-dimethylbutanoate;(1-cyclohexylcyclohexyl) 2,2-dimethylbutanoate;(1-cyclohexylcyclopentyl) 2,2-dimethylbutanoate;(1-cyclopentylcyclohexyl) 2,2-dimethylbutanoate
CID 162255699
[4-(2-bicyclo[2.2.1]heptanyl)spiro[4.4]nonan-4-yl] 2-methylprop-2-enoate
CID 122533403
CID 147064246
CID 147064246
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
[1-(2-bicyclo[2.2.1]heptanyl)-2-propylcyclohexyl] 2-methylprop-2-enoate
CID 122533352
2-bicyclo[2.2.1]heptanyl-(1-hydroxycyclopentyl)methanone
CID 130494486
[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl] 2-methylprop-2-enoate;[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl] prop-2-enoate;(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate;(2-cyclohexyl-2-adamantyl) prop-2-enoate;(2-cyclopentyl-2-adamantyl) 2-methylprop-2-enoate;(2-cyclopentyl-2-adamantyl) prop-2-enoate
CID 160667012
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
[1-(2-bicyclo[2.2.1]heptanyl)cyclobutyl]methanamine
CID 130494579
1-(2-bicyclo[2.2.1]heptanyl)-5-azabicyclo[2.1.1]hexane
CID 139446370

Frequently Asked Questions

What is the IUPAC name of CID 163909686?
The IUPAC name of CID 163909686 (CID 163909686) is not available.
What is the SMILES notation for CID 163909686?
The canonical SMILES for CID 163909686 is O=C(OC1(C2CC3CCC2C3)CCCC1)C1(C23[B]I2[B]3)N[I-]1.
What is the InChIKey of CID 163909686?
The InChIKey is BFTBIKNFUKKGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20B2I2NO2/c21-12(14(18-20-14)15-16-19(15)17-15)22-13(5-1-2-6-13)11-8-9-3-4-10(11)7-9/h9-11,20H,1-8H2/q-1.
What are the key properties of CID 163909686?
CID 163909686 has a molecular weight of 521.76 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163909686 is sourced from PubChem (CID 163909686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).