1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione

C16H21NO2 — CID 76789266

IUPAC1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)C2CCCN2C)cc1
InChIInChI=1S/C16H21NO2/c1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-3-11-17(14)2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyBVOHORUAKMFIHS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.62
Rot. Bonds5

About 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione

1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione (PubChem CID 76789266) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione
PubChem CID76789266
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)C2CCCN2C)cc1
InChIInChI=1S/C16H21NO2/c1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-3-11-17(14)2/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyBVOHORUAKMFIHS-UHFFFAOYSA-N
XLogP2.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione (CID 76789266) is 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)C2CCCN2C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione?
The InChIKey is BVOHORUAKMFIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12-5-7-13(8-6-12)15(18)9-10-16(19)14-4-3-11-17(14)2/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione?
1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione has a molecular weight of 259.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione is sourced from PubChem (CID 76789266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).