2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid

C12H12BrNO6 — CID 116541760

IUPAC2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
SMILESCCC(Oc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H12BrNO6/c1-3-10(12(16)17)20-11-8(6(2)15)4-7(13)5-9(11)14(18)19/h4-5,10H,3H2,1-2H3,(H,16,17)
InChIKeyFURYNFXFBRNEDO-UHFFFAOYSA-N
MW346.13 g/mol
LogP2.80
Rot. Bonds6

About 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid

2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid (PubChem CID 116541760) has the molecular formula C12H12BrNO6 and a molecular weight of 346.13 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
PubChem CID116541760
Molecular FormulaC12H12BrNO6
Molecular Weight346.13 g/mol
Exact Mass344.98
IUPAC Name2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
SMILESCCC(Oc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C12H12BrNO6/c1-3-10(12(16)17)20-11-8(6(2)15)4-7(13)5-9(11)14(18)19/h4-5,10H,3H2,1-2H3,(H,16,17)
InChIKeyFURYNFXFBRNEDO-UHFFFAOYSA-N
XLogP2.80
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.13
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-acetyl-4-bromo-6-nitrophenoxy)-N-methylpropanamide
CID 116541753
1-[5-bromo-2-(ethoxymethoxy)-3-nitrophenyl]ethanone
CID 116541806
2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
CID 104890716
2-(2-acetyl-4-bromo-6-nitrophenoxy)acetonitrile
CID 116541707
1-(5-bromo-2-but-3-ynoxy-3-nitrophenyl)ethanone
CID 116541667
1-[5-bromo-2-(3-ethylsulfanylpropoxy)-3-nitrophenyl]ethanone
CID 116541656
1-[5-bromo-2-(3-methylsulfonylpropoxy)-3-nitrophenyl]ethanone
CID 116541744
1-[5-bromo-3-nitro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]ethanone
CID 106704907
1-[5-bromo-3-nitro-2-(thiophen-3-ylmethoxy)phenyl]ethanone
CID 116541801
1-[5-bromo-3-nitro-2-(oxan-4-ylmethoxy)phenyl]ethanone
CID 116541742
1-[5-bromo-2-[(3-bromothiophen-2-yl)methoxy]-3-nitrophenyl]ethanone
CID 116541787
2-(4,5-dichloro-2-nitrophenoxy)butanoic acid
CID 57418653

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid?
The IUPAC name of 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid (CID 116541760) is 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid is CCC(Oc1c(C(C)=O)cc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid?
The InChIKey is FURYNFXFBRNEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO6/c1-3-10(12(16)17)20-11-8(6(2)15)4-7(13)5-9(11)14(18)19/h4-5,10H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid?
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid has a molecular weight of 346.13 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid is sourced from PubChem (CID 116541760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).