(2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium

C13H17N2OY- — CID 59706400

IUPAC(2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium
SMILESCc1cc[c-]cc1C(=O)N1CCN(C)CC1.[Y]
InChIInChI=1S/C13H17N2O.Y/c1-11-5-3-4-6-12(11)13(16)15-9-7-14(2)8-10-15;/h3,5-6H,7-10H2,1-2H3;/q-1;
InChIKeyAQKUDJWISMPQJY-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.18
Rot. Bonds1

About (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium

(2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium (PubChem CID 59706400) has the molecular formula C13H17N2OY- and a molecular weight of 306.20 g/mol. Its IUPAC name is (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium.

Molecular Properties

Compound Name(2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium
PubChem CID59706400
Molecular FormulaC13H17N2OY-
Molecular Weight306.20 g/mol
Exact Mass306.04
IUPAC Name(2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium
SMILESCc1cc[c-]cc1C(=O)N1CCN(C)CC1.[Y]
InChIInChI=1S/C13H17N2O.Y/c1-11-5-3-4-6-12(11)13(16)15-9-7-14(2)8-10-15;/h3,5-6H,7-10H2,1-2H3;/q-1;
InChIKeyAQKUDJWISMPQJY-UHFFFAOYSA-N
XLogP1.18
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.18
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 (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium?
The IUPAC name of (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium (CID 59706400) is (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium.
What is the SMILES notation for (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium?
The canonical SMILES for (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium is Cc1cc[c-]cc1C(=O)N1CCN(C)CC1.[Y].
What is the InChIKey of (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium?
The InChIKey is AQKUDJWISMPQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O.Y/c1-11-5-3-4-6-12(11)13(16)15-9-7-14(2)8-10-15;/h3,5-6H,7-10H2,1-2H3;/q-1;.
What are the key properties of (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium?
(2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium has a molecular weight of 306.20 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylbenzene-5-id-1-yl)-(4-methylpiperazin-1-yl)methanone;yttrium is sourced from PubChem (CID 59706400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).