CID 98122419

C14H14Br2O4 — CID 98122419

IUPAC—
SMILESBrC1=C[C@H]2[C@@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2
InChIInChI=1S/C14H14Br2O4/c15-10-7-9-11(13(10)17-3-4-18-13)8-1-2-12(9,16)14(8)19-5-6-20-14/h1-2,7-9,11H,3-6H2/t8-,9+,11-,12+/m1/s1
InChIKeyOACWTABPPHVWEL-DMWPJOQESA-N
MW406.07 g/mol
LogP2.33
Rot. Bonds

About CID 98122419

CID 98122419 (PubChem CID 98122419) has the molecular formula C14H14Br2O4 and a molecular weight of 406.07 g/mol.

Molecular Properties

Compound NameCID 98122419
PubChem CID98122419
Molecular FormulaC14H14Br2O4
Molecular Weight406.07 g/mol
Exact Mass403.93
IUPAC Name—
SMILESBrC1=C[C@H]2[C@@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2
InChIInChI=1S/C14H14Br2O4/c15-10-7-9-11(13(10)17-3-4-18-13)8-1-2-12(9,16)14(8)19-5-6-20-14/h1-2,7-9,11H,3-6H2/t8-,9+,11-,12+/m1/s1
InChIKeyOACWTABPPHVWEL-DMWPJOQESA-N
XLogP2.33
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.07
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 98122419 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

CID 125180640
CID 125180640
(1'S,2'S,6'S,7'S,10'R)-1',4'-dibromo-10'-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tricyclo[5.2.1.02,6]deca-3,8-diene]
CID 125180763
(1'R,2'R,6'R,7'S,8'R,11'R)-4',7'-dibromospiro[1,3-dioxolane-2,12'-tetracyclo[5.4.1.02,6.08,11]dodec-4-ene]-3'-one
CID 98482038
[(1'R,2'S,6'S)-4'-bromospiro[1,3-dioxane-2,5'-7-oxabicyclo[4.1.0]hept-3-ene]-2'-yl]oxy-tert-butyl-dimethylsilane
CID 11222641
CID 98378717
CID 98378717
(1R,2S,6R,7R)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 178188733
(7S)-4,7-dibromotricyclo[5.2.1.02,6]deca-4,8-diene-3,10-dione
CID 146156160
1-bromotricyclo[3.1.0.02,6]hex-3-ene
CID 15568692
(1'S,2'S,3'S,4'R,5'S,7'S,8'R,9'R)-5',9'-dibromospiro[1,3-dioxolane-2,6'-pentacyclo[5.4.0.02,5.03,9.04,8]undecane]-10'-one
CID 124836629
CID 129431522
CID 129431522
CID 98480064
CID 98480064
CID 124836858
CID 124836858

Frequently Asked Questions

What is the IUPAC name of CID 98122419?
The IUPAC name of CID 98122419 (CID 98122419) is not available.
What is the SMILES notation for CID 98122419?
The canonical SMILES for CID 98122419 is BrC1=C[C@H]2[C@@H]([C@H]3C=C[C@@]2(Br)C32OCCO2)C12OCCO2.
What is the InChIKey of CID 98122419?
The InChIKey is OACWTABPPHVWEL-DMWPJOQESA-N. The full InChI is InChI=1S/C14H14Br2O4/c15-10-7-9-11(13(10)17-3-4-18-13)8-1-2-12(9,16)14(8)19-5-6-20-14/h1-2,7-9,11H,3-6H2/t8-,9+,11-,12+/m1/s1.
What are the key properties of CID 98122419?
CID 98122419 has a molecular weight of 406.07 g/mol, XLogP of 2.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98122419 is sourced from PubChem (CID 98122419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).