2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid

C11H11BrFNO5 — CID 83038728

IUPAC2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
SMILESCCCC(Oc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11BrFNO5/c1-2-3-9(11(15)16)19-10-7(12)4-6(13)5-8(10)14(17)18/h4-5,9H,2-3H2,1H3,(H,15,16)
InChIKeyPLMQUNCBDHAKOM-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.13
Rot. Bonds6

About 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid

2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid (PubChem CID 83038728) has the molecular formula C11H11BrFNO5 and a molecular weight of 336.11 g/mol. Its IUPAC name is 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid.

Molecular Properties

Compound Name2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
PubChem CID83038728
Molecular FormulaC11H11BrFNO5
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Name2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
SMILESCCCC(Oc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H11BrFNO5/c1-2-3-9(11(15)16)19-10-7(12)4-6(13)5-8(10)14(17)18/h4-5,9H,2-3H2,1H3,(H,15,16)
InChIKeyPLMQUNCBDHAKOM-UHFFFAOYSA-N
XLogP3.13
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.13
H-Bond Donors ≤ 51
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

2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]pentanoic acid
CID 104890716
2-(2-bromo-4-chloro-6-nitrophenoxy)pentanehydrazide
CID 83048156
2-[2,6-dibromo-4-(hydroxymethyl)phenoxy]pentanoic acid
CID 107739093
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
2-(5-fluoro-2-nitrophenoxy)hexanoic acid
CID 113373448
2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]pentanoic acid
CID 107742259
2-(2-acetyl-4-bromo-6-nitrophenoxy)butanoic acid
CID 116541760
2-[4-(2-aminobutyl)-2,6-dibromophenoxy]pentanoic acid
CID 107739980

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid?
The IUPAC name of 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid (CID 83038728) is 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid.
What is the SMILES notation for 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid?
The canonical SMILES for 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid is CCCC(Oc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid?
The InChIKey is PLMQUNCBDHAKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO5/c1-2-3-9(11(15)16)19-10-7(12)4-6(13)5-8(10)14(17)18/h4-5,9H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid?
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid has a molecular weight of 336.11 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid is sourced from PubChem (CID 83038728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).