4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C16H16BrNO2 — CID 3241913

IUPAC4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-9-5-6-10(7-12(9)17)11-8-15(20)18-13-3-2-4-14(19)16(11)13/h5-7,11H,2-4,8H2,1H3,(H,18,20)
InChIKeyMSYWXUFHHYPHDZ-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.37
Rot. Bonds1

About 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 3241913) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID3241913
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESCc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-9-5-6-10(7-12(9)17)11-8-15(20)18-13-3-2-4-14(19)16(11)13/h5-7,11H,2-4,8H2,1H3,(H,18,20)
InChIKeyMSYWXUFHHYPHDZ-UHFFFAOYSA-N
XLogP3.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 3241913) is 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is Cc1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is MSYWXUFHHYPHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-9-5-6-10(7-12(9)17)11-8-15(20)18-13-3-2-4-14(19)16(11)13/h5-7,11H,2-4,8H2,1H3,(H,18,20).
What are the key properties of 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 334.21 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 3241913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).