1-(3-amino-4-bromophenyl)ethanone

C8H8BrNO — CID 608294

IUPAC1-(3-amino-4-bromophenyl)ethanone
SMILESCC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKeyHYRBHUHCBGRDHI-UHFFFAOYSA-N
MW214.06 g/mol
LogP2.23
Rot. Bonds1

About 1-(3-amino-4-bromophenyl)ethanone

1-(3-amino-4-bromophenyl)ethanone (PubChem CID 608294) has the molecular formula C8H8BrNO and a molecular weight of 214.06 g/mol. Its IUPAC name is 1-(3-amino-4-bromophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-bromophenyl)ethanone
PubChem CID608294
Molecular FormulaC8H8BrNO
Molecular Weight214.06 g/mol
Exact Mass212.98
IUPAC Name1-(3-amino-4-bromophenyl)ethanone
SMILESCC(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3
InChIKeyHYRBHUHCBGRDHI-UHFFFAOYSA-N
XLogP2.23
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.06
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromophenyl)ethanone?
The IUPAC name of 1-(3-amino-4-bromophenyl)ethanone (CID 608294) is 1-(3-amino-4-bromophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-4-bromophenyl)ethanone?
The canonical SMILES for 1-(3-amino-4-bromophenyl)ethanone is CC(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 1-(3-amino-4-bromophenyl)ethanone?
The InChIKey is HYRBHUHCBGRDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNO/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3.
What are the key properties of 1-(3-amino-4-bromophenyl)ethanone?
1-(3-amino-4-bromophenyl)ethanone has a molecular weight of 214.06 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromophenyl)ethanone is sourced from PubChem (CID 608294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).