2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium

C12H17NO3Y-2 — CID 159477916

IUPAC2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium
SMILESCC(C)(C)[C-]=O.[CH2-]CCN1C(=O)C=CC1=O.[Y]
InChIInChI=1S/C7H8NO2.C5H9O.Y/c1-2-5-8-6(9)3-4-7(8)10;1-5(2,3)4-6;/h3-4H,1-2,5H2;1-3H3;/q2*-1;
InChIKeyTXZRPRNAJPSEAX-UHFFFAOYSA-N
MW312.18 g/mol
LogP1.28
Rot. Bonds2

About 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium

2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium (PubChem CID 159477916) has the molecular formula C12H17NO3Y-2 and a molecular weight of 312.18 g/mol. Its IUPAC name is 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium.

Molecular Properties

Compound Name2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium
PubChem CID159477916
Molecular FormulaC12H17NO3Y-2
Molecular Weight312.18 g/mol
Exact Mass312.03
IUPAC Name2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium
SMILESCC(C)(C)[C-]=O.[CH2-]CCN1C(=O)C=CC1=O.[Y]
InChIInChI=1S/C7H8NO2.C5H9O.Y/c1-2-5-8-6(9)3-4-7(8)10;1-5(2,3)4-6;/h3-4H,1-2,5H2;1-3H3;/q2*-1;
InChIKeyTXZRPRNAJPSEAX-UHFFFAOYSA-N
XLogP1.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium?
The IUPAC name of 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium (CID 159477916) is 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium.
What is the SMILES notation for 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium?
The canonical SMILES for 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium is CC(C)(C)[C-]=O.[CH2-]CCN1C(=O)C=CC1=O.[Y].
What is the InChIKey of 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium?
The InChIKey is TXZRPRNAJPSEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8NO2.C5H9O.Y/c1-2-5-8-6(9)3-4-7(8)10;1-5(2,3)4-6;/h3-4H,1-2,5H2;1-3H3;/q2*-1;.
What are the key properties of 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium?
2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium has a molecular weight of 312.18 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropan-1-one;1-propylpyrrole-2,5-dione;yttrium is sourced from PubChem (CID 159477916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).