4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid

C11H9BrFNO5 — CID 77074661

IUPAC4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H9BrFNO5/c1-6(11(15)16)2-3-19-10-8(12)4-7(13)5-9(10)14(17)18/h2,4-5H,3H2,1H3,(H,15,16)
InChIKeyKPLLMLBNAMNNPO-UHFFFAOYSA-N
MW334.10 g/mol
LogP2.91
Rot. Bonds5

About 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid

4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid (PubChem CID 77074661) has the molecular formula C11H9BrFNO5 and a molecular weight of 334.10 g/mol. Its IUPAC name is 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
PubChem CID77074661
Molecular FormulaC11H9BrFNO5
Molecular Weight334.10 g/mol
Exact Mass332.96
IUPAC Name4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
SMILESCC(=CCOc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H9BrFNO5/c1-6(11(15)16)2-3-19-10-8(12)4-7(13)5-9(10)14(17)18/h2,4-5H,3H2,1H3,(H,15,16)
InChIKeyKPLLMLBNAMNNPO-UHFFFAOYSA-N
XLogP2.91
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.10
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

3-(2-bromo-4-fluoro-6-nitrophenoxy)-2,2-dimethylpropanoic acid
CID 79622272
ethyl 2-(2-bromo-4-fluoro-6-nitrophenoxy)acetate
CID 43092999
3-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylpropan-1-ol
CID 113343635
1-bromo-2-[2-(chloromethyl)prop-2-enoxy]-5-fluoro-3-nitrobenzene
CID 103066054
2-(2-bromo-4-fluoro-6-nitrophenoxy)pentanoic acid
CID 83038728
N-[2-(2-bromo-4-fluoro-6-nitrophenoxy)ethyl]propan-2-amine
CID 43379417
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-cyclopentylpropan-2-ol
CID 103160498
5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
CID 100581230
1-(2-bromo-4-fluoro-6-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43379449
3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]-6-chloropyridazine
CID 104514187
1-bromo-2-(3-bromo-2,2-diethylcyclobutyl)oxy-5-fluoro-3-nitrobenzene
CID 66344721

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid (CID 77074661) is 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid is CC(=CCOc1c(Br)cc(F)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid?
The InChIKey is KPLLMLBNAMNNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO5/c1-6(11(15)16)2-3-19-10-8(12)4-7(13)5-9(10)14(17)18/h2,4-5H,3H2,1H3,(H,15,16).
What are the key properties of 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid?
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid has a molecular weight of 334.10 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid is sourced from PubChem (CID 77074661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).