CID 88627944

C9H6Cl2N2O3Se — CID 88627944

IUPAC—
SMILESClOCl.O=[N+]([O-])c1cccc2ncccc12.[Se]
InChIInChI=1S/C9H6N2O2.Cl2O.Se/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8;1-3-2;/h1-6H;;
InChIKeySCCUTFZWMXAUGP-UHFFFAOYSA-N
MW340.02 g/mol
LogP3.07
Rot. Bonds1

About CID 88627944

CID 88627944 (PubChem CID 88627944) has the molecular formula C9H6Cl2N2O3Se and a molecular weight of 340.02 g/mol.

Molecular Properties

Compound NameCID 88627944
PubChem CID88627944
Molecular FormulaC9H6Cl2N2O3Se
Molecular Weight340.02 g/mol
Exact Mass339.89
IUPAC Name—
SMILESClOCl.O=[N+]([O-])c1cccc2ncccc12.[Se]
InChIInChI=1S/C9H6N2O2.Cl2O.Se/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8;1-3-2;/h1-6H;;
InChIKeySCCUTFZWMXAUGP-UHFFFAOYSA-N
XLogP3.07
TPSA65.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.02
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 55525564
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4-(5-nitroquinolin-8-yl)sulfanylquinazoline
CID 3025180
5-(6-chloro-5-nitropyrimidin-4-yl)quinoline
CID 81230889
6-iodo-5-nitroquinoline
CID 119093453
5-nitroquinolin-6-ol
CID 3997706
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Frequently Asked Questions

What is the IUPAC name of CID 88627944?
The IUPAC name of CID 88627944 (CID 88627944) is not available.
What is the SMILES notation for CID 88627944?
The canonical SMILES for CID 88627944 is ClOCl.O=[N+]([O-])c1cccc2ncccc12.[Se].
What is the InChIKey of CID 88627944?
The InChIKey is SCCUTFZWMXAUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.Cl2O.Se/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8;1-3-2;/h1-6H;;.
What are the key properties of CID 88627944?
CID 88627944 has a molecular weight of 340.02 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88627944 is sourced from PubChem (CID 88627944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).