4-(N-methylanilino)butan-2-one;tris(yttrium)

C11H14NOY3- — CID 58860670

IUPAC4-(N-methylanilino)butan-2-one;tris(yttrium)
SMILESCC(=O)CCN(C)c1[c-]cccc1.[Y].[Y].[Y]
InChIInChI=1S/C11H14NO.3Y/c1-10(13)8-9-12(2)11-6-4-3-5-7-11;;;/h3-6H,8-9H2,1-2H3;;;/q-1;;;
InChIKeyLIWZJAQVFGNOCN-UHFFFAOYSA-N
MW442.96 g/mol
LogP1.89
Rot. Bonds4

About 4-(N-methylanilino)butan-2-one;tris(yttrium)

4-(N-methylanilino)butan-2-one;tris(yttrium) (PubChem CID 58860670) has the molecular formula C11H14NOY3- and a molecular weight of 442.96 g/mol. Its IUPAC name is 4-(N-methylanilino)butan-2-one;tris(yttrium).

Molecular Properties

Compound Name4-(N-methylanilino)butan-2-one;tris(yttrium)
PubChem CID58860670
Molecular FormulaC11H14NOY3-
Molecular Weight442.96 g/mol
Exact Mass442.83
IUPAC Name4-(N-methylanilino)butan-2-one;tris(yttrium)
SMILESCC(=O)CCN(C)c1[c-]cccc1.[Y].[Y].[Y]
InChIInChI=1S/C11H14NO.3Y/c1-10(13)8-9-12(2)11-6-4-3-5-7-11;;;/h3-6H,8-9H2,1-2H3;;;/q-1;;;
InChIKeyLIWZJAQVFGNOCN-UHFFFAOYSA-N
XLogP1.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.96
LogP ≤ 51.89
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 4-(N-methylanilino)butan-2-one;tris(yttrium)?
The IUPAC name of 4-(N-methylanilino)butan-2-one;tris(yttrium) (CID 58860670) is 4-(N-methylanilino)butan-2-one;tris(yttrium).
What is the SMILES notation for 4-(N-methylanilino)butan-2-one;tris(yttrium)?
The canonical SMILES for 4-(N-methylanilino)butan-2-one;tris(yttrium) is CC(=O)CCN(C)c1[c-]cccc1.[Y].[Y].[Y].
What is the InChIKey of 4-(N-methylanilino)butan-2-one;tris(yttrium)?
The InChIKey is LIWZJAQVFGNOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14NO.3Y/c1-10(13)8-9-12(2)11-6-4-3-5-7-11;;;/h3-6H,8-9H2,1-2H3;;;/q-1;;;.
What are the key properties of 4-(N-methylanilino)butan-2-one;tris(yttrium)?
4-(N-methylanilino)butan-2-one;tris(yttrium) has a molecular weight of 442.96 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylanilino)butan-2-one;tris(yttrium) is sourced from PubChem (CID 58860670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).