3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one

C11H11BrFNO3 — CID 66112684

IUPAC3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFNO3/c1-3-7(6(2)15)8-4-10(13)9(12)5-11(8)14(16)17/h4-5,7H,3H2,1-2H3
InChIKeyRCKNTHNFFWXCDW-UHFFFAOYSA-N
MW304.12 g/mol
LogP3.58
Rot. Bonds4

About 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one

3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one (PubChem CID 66112684) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one.

Molecular Properties

Compound Name3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
PubChem CID66112684
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
SMILESCCC(C(C)=O)c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFNO3/c1-3-7(6(2)15)8-4-10(13)9(12)5-11(8)14(16)17/h4-5,7H,3H2,1-2H3
InChIKeyRCKNTHNFFWXCDW-UHFFFAOYSA-N
XLogP3.58
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946
3-(4-methoxy-2-nitrophenyl)pentan-2-one
CID 55161989
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649
2-(4-bromo-2,5-difluorophenyl)butanoic acid
CID 84811511
1-(4-bromo-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66111121
4-bromo-5-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-2-nitrobenzamide
CID 114278205
3-(3-nitro-4-pyridinyl)pentan-2-one
CID 63196616
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
1-(2-bromo-5-fluoro-4-nitrophenyl)ethanone
CID 122237244
4-bromo-5-fluoro-2-nitrobenzoyl chloride
CID 124925511

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one?
The IUPAC name of 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one (CID 66112684) is 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one.
What is the SMILES notation for 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one?
The canonical SMILES for 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one is CCC(C(C)=O)c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one?
The InChIKey is RCKNTHNFFWXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-3-7(6(2)15)8-4-10(13)9(12)5-11(8)14(16)17/h4-5,7H,3H2,1-2H3.
What are the key properties of 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one?
3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one has a molecular weight of 304.12 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one is sourced from PubChem (CID 66112684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).