2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

C16H18BrNO — CID 25205282

IUPAC2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCN(C)c1ccc(C2=C(Br)C(=O)C3CCCC23)cc1
InChIInChI=1S/C16H18BrNO/c1-18(2)11-8-6-10(7-9-11)14-12-4-3-5-13(12)16(19)15(14)17/h6-9,12-13H,3-5H2,1-2H3
InChIKeyDXVLVUWKMRRXDK-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.86
Rot. Bonds2

About 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one

2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (PubChem CID 25205282) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.

Molecular Properties

Compound Name2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
PubChem CID25205282
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one
SMILESCN(C)c1ccc(C2=C(Br)C(=O)C3CCCC23)cc1
InChIInChI=1S/C16H18BrNO/c1-18(2)11-8-6-10(7-9-11)14-12-4-3-5-13(12)16(19)15(14)17/h6-9,12-13H,3-5H2,1-2H3
InChIKeyDXVLVUWKMRRXDK-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The IUPAC name of 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one (CID 25205282) is 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one.
What is the SMILES notation for 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The canonical SMILES for 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is CN(C)c1ccc(C2=C(Br)C(=O)C3CCCC23)cc1.
What is the InChIKey of 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
The InChIKey is DXVLVUWKMRRXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-18(2)11-8-6-10(7-9-11)14-12-4-3-5-13(12)16(19)15(14)17/h6-9,12-13H,3-5H2,1-2H3.
What are the key properties of 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one?
2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one has a molecular weight of 320.23 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[4-(dimethylamino)phenyl]-4,5,6,6a-tetrahydro-3aH-pentalen-1-one is sourced from PubChem (CID 25205282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).