1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one

C10H9Br2NO3 — CID 131513839

IUPAC1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C10H9Br2NO3/c1-6(14)9(12)8-4-2-3-7(5-11)10(8)13(15)16/h2-4,9H,5H2,1H3
InChIKeyKLMFOVRIYXXYCA-UHFFFAOYSA-N
MW350.99 g/mol
LogP3.51
Rot. Bonds4

About 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one

1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one (PubChem CID 131513839) has the molecular formula C10H9Br2NO3 and a molecular weight of 350.99 g/mol. Its IUPAC name is 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
PubChem CID131513839
Molecular FormulaC10H9Br2NO3
Molecular Weight350.99 g/mol
Exact Mass348.89
IUPAC Name1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cccc(CBr)c1[N+](=O)[O-]
InChIInChI=1S/C10H9Br2NO3/c1-6(14)9(12)8-4-2-3-7(5-11)10(8)13(15)16/h2-4,9H,5H2,1H3
InChIKeyKLMFOVRIYXXYCA-UHFFFAOYSA-N
XLogP3.51
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.99
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-1-[3-(difluoromethyl)-2-nitrophenyl]propan-2-one
CID 134615852
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
CID 131030464
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 135740981
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
1-bromo-1-[3-(chloromethyl)-2-methylsulfanylphenyl]propan-2-one
CID 131388251
1-[3-(bromomethyl)-2-chlorophenyl]-1-chloropropan-2-one
CID 130837007
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one (CID 131513839) is 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one is CC(=O)C(Br)c1cccc(CBr)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one?
The InChIKey is KLMFOVRIYXXYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2NO3/c1-6(14)9(12)8-4-2-3-7(5-11)10(8)13(15)16/h2-4,9H,5H2,1H3.
What are the key properties of 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one?
1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one has a molecular weight of 350.99 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[3-(bromomethyl)-2-nitrophenyl]propan-2-one is sourced from PubChem (CID 131513839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).