lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate

C8H6ClLaO2- — CID 134833557

IUPAClanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate
SMILESCOC(=O)c1[c-]c(Cl)ccc1.[La]
InChIInChI=1S/C8H6ClO2.La/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-4H,1H3;/q-1;
InChIKeyCUDKAXQBMLGABM-UHFFFAOYSA-N
MW308.49 g/mol
LogP1.93
Rot. Bonds1

About lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate

lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate (PubChem CID 134833557) has the molecular formula C8H6ClLaO2- and a molecular weight of 308.49 g/mol. Its IUPAC name is lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate.

Molecular Properties

Compound Namelanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate
PubChem CID134833557
Molecular FormulaC8H6ClLaO2-
Molecular Weight308.49 g/mol
Exact Mass307.91
IUPAC Namelanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate
SMILESCOC(=O)c1[c-]c(Cl)ccc1.[La]
InChIInChI=1S/C8H6ClO2.La/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-4H,1H3;/q-1;
InChIKeyCUDKAXQBMLGABM-UHFFFAOYSA-N
XLogP1.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate?
The IUPAC name of lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate (CID 134833557) is lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate.
What is the SMILES notation for lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate?
The canonical SMILES for lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate is COC(=O)c1[c-]c(Cl)ccc1.[La].
What is the InChIKey of lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate?
The InChIKey is CUDKAXQBMLGABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClO2.La/c1-11-8(10)6-3-2-4-7(9)5-6;/h2-4H,1H3;/q-1;.
What are the key properties of lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate?
lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate has a molecular weight of 308.49 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lanthanum;methyl 3-chlorobenzene-2-ide-1-carboxylate is sourced from PubChem (CID 134833557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).