CID 149172833

C13H16I2NO4- — CID 149172833

IUPAC—
SMILESO=C1CC2(CO1)CC1CC(OC(=O)C(I)C3N[I-]3)C2C1
InChIInChI=1S/C13H16I2NO4/c14-10(11-15-16-11)12(18)20-8-2-6-1-7(8)13(3-6)4-9(17)19-5-13/h6-8,10-11,16H,1-5H2/q-1
InChIKeyQRSHMNOXMPOYGL-UHFFFAOYSA-N
MW504.08 g/mol
LogP-2.00
Rot. Bonds3

About CID 149172833

CID 149172833 (PubChem CID 149172833) has the molecular formula C13H16I2NO4- and a molecular weight of 504.08 g/mol.

Molecular Properties

Compound NameCID 149172833
PubChem CID149172833
Molecular FormulaC13H16I2NO4-
Molecular Weight504.08 g/mol
Exact Mass503.92
IUPAC Name—
SMILESO=C1CC2(CO1)CC1CC(OC(=O)C(I)C3N[I-]3)C2C1
InChIInChI=1S/C13H16I2NO4/c14-10(11-15-16-11)12(18)20-8-2-6-1-7(8)13(3-6)4-9(17)19-5-13/h6-8,10-11,16H,1-5H2/q-1
InChIKeyQRSHMNOXMPOYGL-UHFFFAOYSA-N
XLogP-2.00
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.08
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-propoxyspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 71150844
(6S)-6-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 59229021
(2'-hydroxyspiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)acetate
CID 147933428
(2',3'-dioxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2-methylbutanoate
CID 59229057
(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate
CID 158840442
CID 163530000
CID 163530000
(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 22709217
(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 158980887
(2'-oxospiro[bicyclo[2.2.2]octane-5,4'-oxolane]-2-yl) prop-2-enoate
CID 147617954
methane;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl) 2-methylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-5,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,4'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate
CID 158025418
CID 163674999
CID 163674999
methane;(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(5'-methyl-2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methylbutanoate
CID 158022832

Frequently Asked Questions

What is the IUPAC name of CID 149172833?
The IUPAC name of CID 149172833 (CID 149172833) is not available.
What is the SMILES notation for CID 149172833?
The canonical SMILES for CID 149172833 is O=C1CC2(CO1)CC1CC(OC(=O)C(I)C3N[I-]3)C2C1.
What is the InChIKey of CID 149172833?
The InChIKey is QRSHMNOXMPOYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16I2NO4/c14-10(11-15-16-11)12(18)20-8-2-6-1-7(8)13(3-6)4-9(17)19-5-13/h6-8,10-11,16H,1-5H2/q-1.
What are the key properties of CID 149172833?
CID 149172833 has a molecular weight of 504.08 g/mol, XLogP of -2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149172833 is sourced from PubChem (CID 149172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).