CID 173082866

C8H13ClINO4 — CID 173082866

IUPAC—
SMILESCc1cc(C)nc(C)c1.I.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C8H11N.ClHO4.HI/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)5;/h4-5H,1-3H3;(H,2,3,4,5);1H
InChIKeyJFFABBZNKYBZPO-UHFFFAOYSA-N
MW349.55 g/mol
LogP-1.50
Rot. Bonds

About CID 173082866

CID 173082866 (PubChem CID 173082866) has the molecular formula C8H13ClINO4 and a molecular weight of 349.55 g/mol.

Molecular Properties

Compound NameCID 173082866
PubChem CID173082866
Molecular FormulaC8H13ClINO4
Molecular Weight349.55 g/mol
Exact Mass348.96
IUPAC Name—
SMILESCc1cc(C)nc(C)c1.I.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C8H11N.ClHO4.HI/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)5;/h4-5H,1-3H3;(H,2,3,4,5);1H
InChIKeyJFFABBZNKYBZPO-UHFFFAOYSA-N
XLogP-1.50
TPSA102.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 173082866?
The IUPAC name of CID 173082866 (CID 173082866) is not available.
What is the SMILES notation for CID 173082866?
The canonical SMILES for CID 173082866 is Cc1cc(C)nc(C)c1.I.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of CID 173082866?
The InChIKey is JFFABBZNKYBZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.ClHO4.HI/c1-6-4-7(2)9-8(3)5-6;2-1(3,4)5;/h4-5H,1-3H3;(H,2,3,4,5);1H.
What are the key properties of CID 173082866?
CID 173082866 has a molecular weight of 349.55 g/mol, XLogP of -1.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173082866 is sourced from PubChem (CID 173082866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).