CID 175907605

C11H7BrINO3Se — CID 175907605

IUPAC—
SMILESCOc1cc(-c2ncc(C=O)o2)c(I)cc1Br.[Se]
InChIInChI=1S/C11H7BrINO3.Se/c1-16-10-2-7(9(13)3-8(10)12)11-14-4-6(5-15)17-11;/h2-5H,1H3;
InChIKeyQZQDKGOYYBDRGT-UHFFFAOYSA-N
MW486.95 g/mol
LogP3.15
Rot. Bonds3

About CID 175907605

CID 175907605 (PubChem CID 175907605) has the molecular formula C11H7BrINO3Se and a molecular weight of 486.95 g/mol.

Molecular Properties

Compound NameCID 175907605
PubChem CID175907605
Molecular FormulaC11H7BrINO3Se
Molecular Weight486.95 g/mol
Exact Mass486.78
IUPAC Name—
SMILESCOc1cc(-c2ncc(C=O)o2)c(I)cc1Br.[Se]
InChIInChI=1S/C11H7BrINO3.Se/c1-16-10-2-7(9(13)3-8(10)12)11-14-4-6(5-15)17-11;/h2-5H,1H3;
InChIKeyQZQDKGOYYBDRGT-UHFFFAOYSA-N
XLogP3.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.95
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175907605?
The IUPAC name of CID 175907605 (CID 175907605) is not available.
What is the SMILES notation for CID 175907605?
The canonical SMILES for CID 175907605 is COc1cc(-c2ncc(C=O)o2)c(I)cc1Br.[Se].
What is the InChIKey of CID 175907605?
The InChIKey is QZQDKGOYYBDRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrINO3.Se/c1-16-10-2-7(9(13)3-8(10)12)11-14-4-6(5-15)17-11;/h2-5H,1H3;.
What are the key properties of CID 175907605?
CID 175907605 has a molecular weight of 486.95 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175907605 is sourced from PubChem (CID 175907605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).