CID 68559495

C8H5Cl3NaO2 — CID 68559495

IUPAC—
SMILESO=C(O)Cc1c(Cl)ccc(Cl)c1Cl.[Na]
InChIInChI=1S/C8H5Cl3O2.Na/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);
InChIKeyNZXJVNMQYWHOLA-UHFFFAOYSA-N
MW262.48 g/mol
LogP2.89
Rot. Bonds2

About CID 68559495

CID 68559495 (PubChem CID 68559495) has the molecular formula C8H5Cl3NaO2 and a molecular weight of 262.48 g/mol.

Molecular Properties

Compound NameCID 68559495
PubChem CID68559495
Molecular FormulaC8H5Cl3NaO2
Molecular Weight262.48 g/mol
Exact Mass260.93
IUPAC Name—
SMILESO=C(O)Cc1c(Cl)ccc(Cl)c1Cl.[Na]
InChIInChI=1S/C8H5Cl3O2.Na/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);
InChIKeyNZXJVNMQYWHOLA-UHFFFAOYSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 68559495?
The IUPAC name of CID 68559495 (CID 68559495) is not available.
What is the SMILES notation for CID 68559495?
The canonical SMILES for CID 68559495 is O=C(O)Cc1c(Cl)ccc(Cl)c1Cl.[Na].
What is the InChIKey of CID 68559495?
The InChIKey is NZXJVNMQYWHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3O2.Na/c9-5-1-2-6(10)8(11)4(5)3-7(12)13;/h1-2H,3H2,(H,12,13);.
What are the key properties of CID 68559495?
CID 68559495 has a molecular weight of 262.48 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68559495 is sourced from PubChem (CID 68559495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).