CID 67544547

C6H3Cl3NaO — CID 67544547

IUPAC—
SMILESOc1ccc(Cl)c(Cl)c1Cl.[Na]
InChIInChI=1S/C6H3Cl3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;
InChIKeyFZJHJGOSQIGJJX-UHFFFAOYSA-N
MW220.44 g/mol
LogP2.97
Rot. Bonds

About CID 67544547

CID 67544547 (PubChem CID 67544547) has the molecular formula C6H3Cl3NaO and a molecular weight of 220.44 g/mol.

Molecular Properties

Compound NameCID 67544547
PubChem CID67544547
Molecular FormulaC6H3Cl3NaO
Molecular Weight220.44 g/mol
Exact Mass218.91
IUPAC Name—
SMILESOc1ccc(Cl)c(Cl)c1Cl.[Na]
InChIInChI=1S/C6H3Cl3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;
InChIKeyFZJHJGOSQIGJJX-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 67544547?
The IUPAC name of CID 67544547 (CID 67544547) is not available.
What is the SMILES notation for CID 67544547?
The canonical SMILES for CID 67544547 is Oc1ccc(Cl)c(Cl)c1Cl.[Na].
What is the InChIKey of CID 67544547?
The InChIKey is FZJHJGOSQIGJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3O.Na/c7-3-1-2-4(10)6(9)5(3)8;/h1-2,10H;.
What are the key properties of CID 67544547?
CID 67544547 has a molecular weight of 220.44 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67544547 is sourced from PubChem (CID 67544547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).