4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione

C20H18BrNO2 — CID 123509522

IUPAC4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(C)c(C2C(=O)C=C(Cc3ncccc3Br)C2=O)c(C)c1
InChIInChI=1S/C20H18BrNO2/c1-11-7-12(2)18(13(3)8-11)19-17(23)10-14(20(19)24)9-16-15(21)5-4-6-22-16/h4-8,10,19H,9H2,1-3H3
InChIKeyYNCBFXQTIKTPEX-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.17
Rot. Bonds3

About 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione

4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione (PubChem CID 123509522) has the molecular formula C20H18BrNO2 and a molecular weight of 384.27 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
PubChem CID123509522
Molecular FormulaC20H18BrNO2
Molecular Weight384.27 g/mol
Exact Mass383.05
IUPAC Name4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione
SMILESCc1cc(C)c(C2C(=O)C=C(Cc3ncccc3Br)C2=O)c(C)c1
InChIInChI=1S/C20H18BrNO2/c1-11-7-12(2)18(13(3)8-11)19-17(23)10-14(20(19)24)9-16-15(21)5-4-6-22-16/h4-8,10,19H,9H2,1-3H3
InChIKeyYNCBFXQTIKTPEX-UHFFFAOYSA-N
XLogP4.17
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione (CID 123509522) is 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione is Cc1cc(C)c(C2C(=O)C=C(Cc3ncccc3Br)C2=O)c(C)c1.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
The InChIKey is YNCBFXQTIKTPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO2/c1-11-7-12(2)18(13(3)8-11)19-17(23)10-14(20(19)24)9-16-15(21)5-4-6-22-16/h4-8,10,19H,9H2,1-3H3.
What are the key properties of 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione?
4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione has a molecular weight of 384.27 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)methyl]-2-(2,4,6-trimethylphenyl)cyclopent-4-ene-1,3-dione is sourced from PubChem (CID 123509522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).