1-[3-bromo-4-(dimethylamino)phenyl]ethanone

C10H12BrNO — CID 62908287

IUPAC1-[3-bromo-4-(dimethylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C10H12BrNO/c1-7(13)8-4-5-10(12(2)3)9(11)6-8/h4-6H,1-3H3
InChIKeyMICXBJJGVAFDNE-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.72
Rot. Bonds2

About 1-[3-bromo-4-(dimethylamino)phenyl]ethanone

1-[3-bromo-4-(dimethylamino)phenyl]ethanone (PubChem CID 62908287) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is 1-[3-bromo-4-(dimethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(dimethylamino)phenyl]ethanone
PubChem CID62908287
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name1-[3-bromo-4-(dimethylamino)phenyl]ethanone
SMILESCC(=O)c1ccc(N(C)C)c(Br)c1
InChIInChI=1S/C10H12BrNO/c1-7(13)8-4-5-10(12(2)3)9(11)6-8/h4-6H,1-3H3
InChIKeyMICXBJJGVAFDNE-UHFFFAOYSA-N
XLogP2.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(dimethylamino)phenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(dimethylamino)phenyl]ethanone (CID 62908287) is 1-[3-bromo-4-(dimethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(dimethylamino)phenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(dimethylamino)phenyl]ethanone is CC(=O)c1ccc(N(C)C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(dimethylamino)phenyl]ethanone?
The InChIKey is MICXBJJGVAFDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c1-7(13)8-4-5-10(12(2)3)9(11)6-8/h4-6H,1-3H3.
What are the key properties of 1-[3-bromo-4-(dimethylamino)phenyl]ethanone?
1-[3-bromo-4-(dimethylamino)phenyl]ethanone has a molecular weight of 242.12 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(dimethylamino)phenyl]ethanone is sourced from PubChem (CID 62908287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).