1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one

C10H11Br2NO — CID 118854879

IUPAC1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one
SMILESNc1ccc(CC(=O)CBr)c(CBr)c1
InChIInChI=1S/C10H11Br2NO/c11-5-8-3-9(13)2-1-7(8)4-10(14)6-12/h1-3H,4-6,13H2
InChIKeyFSBDSVXBWAXMQM-UHFFFAOYSA-N
MW321.01 g/mol
LogP2.67
Rot. Bonds4

About 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one

1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one (PubChem CID 118854879) has the molecular formula C10H11Br2NO and a molecular weight of 321.01 g/mol. Its IUPAC name is 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one.

Molecular Properties

Compound Name1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one
PubChem CID118854879
Molecular FormulaC10H11Br2NO
Molecular Weight321.01 g/mol
Exact Mass318.92
IUPAC Name1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one
SMILESNc1ccc(CC(=O)CBr)c(CBr)c1
InChIInChI=1S/C10H11Br2NO/c11-5-8-3-9(13)2-1-7(8)4-10(14)6-12/h1-3H,4-6,13H2
InChIKeyFSBDSVXBWAXMQM-UHFFFAOYSA-N
XLogP2.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one?
The IUPAC name of 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one (CID 118854879) is 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one.
What is the SMILES notation for 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one?
The canonical SMILES for 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one is Nc1ccc(CC(=O)CBr)c(CBr)c1.
What is the InChIKey of 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one?
The InChIKey is FSBDSVXBWAXMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br2NO/c11-5-8-3-9(13)2-1-7(8)4-10(14)6-12/h1-3H,4-6,13H2.
What are the key properties of 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one?
1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one has a molecular weight of 321.01 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(bromomethyl)phenyl]-3-bromopropan-2-one is sourced from PubChem (CID 118854879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).