1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone

C9H6BrF2NO4 — CID 171032969

IUPAC1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OC(F)F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrF2NO4/c1-4(14)6-2-5(17-9(11)12)3-7(10)8(6)13(15)16/h2-3,9H,1H3
InChIKeyMKAJWYFAZVMTMH-UHFFFAOYSA-N
MW310.05 g/mol
LogP3.16
Rot. Bonds4

About 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone

1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone (PubChem CID 171032969) has the molecular formula C9H6BrF2NO4 and a molecular weight of 310.05 g/mol. Its IUPAC name is 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone
PubChem CID171032969
Molecular FormulaC9H6BrF2NO4
Molecular Weight310.05 g/mol
Exact Mass308.94
IUPAC Name1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(OC(F)F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H6BrF2NO4/c1-4(14)6-2-5(17-9(11)12)3-7(10)8(6)13(15)16/h2-3,9H,1H3
InChIKeyMKAJWYFAZVMTMH-UHFFFAOYSA-N
XLogP3.16
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
1-[3-bromo-5-(difluoromethoxy)-2-fluorophenyl]ethanone
CID 131599898
1-(3-bromo-5-chloro-2-nitrophenyl)ethanone
CID 131491583
1-[3-(difluoromethoxy)-5-iodo-2-nitrophenyl]ethanone
CID 171032184
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-[5-chloro-2-(difluoromethoxy)-4-methyl-3-nitrophenyl]ethanone
CID 129097435
1-[2,3-dibromo-5-(difluoromethoxy)phenyl]propan-1-one
CID 118809490
1-[2-chloro-4-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171006575
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
ethyl 3-(chloromethyl)-5-(difluoromethoxy)-2-nitrobenzoate
CID 171019459
3-acetyl-5-(difluoromethoxy)-2-iodobenzaldehyde
CID 171032061

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone?
The IUPAC name of 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone (CID 171032969) is 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone is CC(=O)c1cc(OC(F)F)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone?
The InChIKey is MKAJWYFAZVMTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2NO4/c1-4(14)6-2-5(17-9(11)12)3-7(10)8(6)13(15)16/h2-3,9H,1H3.
What are the key properties of 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone?
1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone has a molecular weight of 310.05 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(difluoromethoxy)-2-nitrophenyl]ethanone is sourced from PubChem (CID 171032969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).