CID 59526789

C8H5Cl2N4- — CID 59526789

IUPAC—
SMILES[CH2-]n1nnc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C8H5Cl2N4/c1-14-12-8(11-13-14)5-3-2-4-6(9)7(5)10/h2-4H,1H2/q-1
InChIKeyOIWNBJGAKISYTI-UHFFFAOYSA-N
MW228.06 g/mol
LogP2.29
Rot. Bonds1

About CID 59526789

CID 59526789 (PubChem CID 59526789) has the molecular formula C8H5Cl2N4- and a molecular weight of 228.06 g/mol.

Molecular Properties

Compound NameCID 59526789
PubChem CID59526789
Molecular FormulaC8H5Cl2N4-
Molecular Weight228.06 g/mol
Exact Mass226.99
IUPAC Name—
SMILES[CH2-]n1nnc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C8H5Cl2N4/c1-14-12-8(11-13-14)5-3-2-4-6(9)7(5)10/h2-4H,1H2/q-1
InChIKeyOIWNBJGAKISYTI-UHFFFAOYSA-N
XLogP2.29
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59526789?
The IUPAC name of CID 59526789 (CID 59526789) is not available.
What is the SMILES notation for CID 59526789?
The canonical SMILES for CID 59526789 is [CH2-]n1nnc(-c2cccc(Cl)c2Cl)n1.
What is the InChIKey of CID 59526789?
The InChIKey is OIWNBJGAKISYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N4/c1-14-12-8(11-13-14)5-3-2-4-6(9)7(5)10/h2-4H,1H2/q-1.
What are the key properties of CID 59526789?
CID 59526789 has a molecular weight of 228.06 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59526789 is sourced from PubChem (CID 59526789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).