2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid

C9H8FNO5 — CID 114416258

IUPAC2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
SMILESCc1cc(OCC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO5/c1-5-2-8(16-4-9(12)13)6(10)3-7(5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyMXXDCUXIPQHRQP-UHFFFAOYSA-N
MW229.16 g/mol
LogP1.51
Rot. Bonds4

About 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid

2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid (PubChem CID 114416258) has the molecular formula C9H8FNO5 and a molecular weight of 229.16 g/mol. Its IUPAC name is 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid.

Molecular Properties

Compound Name2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
PubChem CID114416258
Molecular FormulaC9H8FNO5
Molecular Weight229.16 g/mol
Exact Mass229.04
IUPAC Name2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
SMILESCc1cc(OCC(=O)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO5/c1-5-2-8(16-4-9(12)13)6(10)3-7(5)11(14)15/h2-3H,4H2,1H3,(H,12,13)
InChIKeyMXXDCUXIPQHRQP-UHFFFAOYSA-N
XLogP1.51
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 51.51
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-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
2-(2-fluoro-5-methoxy-4-nitrophenoxy)acetic acid
CID 107260614
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
ethyl 2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]prop-2-enoate
CID 114416265
1-fluoro-4-methyl-5-nitro-2-phenylmethoxybenzene
CID 22414647
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
2-[2-(2-fluoro-5-methyl-4-nitrophenoxy)ethoxy]ethanethiol
CID 114418329
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid?
The IUPAC name of 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid (CID 114416258) is 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid.
What is the SMILES notation for 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid?
The canonical SMILES for 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid is Cc1cc(OCC(=O)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid?
The InChIKey is MXXDCUXIPQHRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO5/c1-5-2-8(16-4-9(12)13)6(10)3-7(5)11(14)15/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid?
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid has a molecular weight of 229.16 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid is sourced from PubChem (CID 114416258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).