2-(2,6-difluoro-3-nitrophenyl)propanoic acid

C9H7F2NO4 — CID 57371352

IUPAC2-(2,6-difluoro-3-nitrophenyl)propanoic acid
SMILESCC(C(=O)O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7F2NO4/c1-4(9(13)14)7-5(10)2-3-6(8(7)11)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyALIQMCVGMACDOO-UHFFFAOYSA-N
MW231.15 g/mol
LogP2.06
Rot. Bonds3

About 2-(2,6-difluoro-3-nitrophenyl)propanoic acid

2-(2,6-difluoro-3-nitrophenyl)propanoic acid (PubChem CID 57371352) has the molecular formula C9H7F2NO4 and a molecular weight of 231.15 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-3-nitrophenyl)propanoic acid
PubChem CID57371352
Molecular FormulaC9H7F2NO4
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name2-(2,6-difluoro-3-nitrophenyl)propanoic acid
SMILESCC(C(=O)O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C9H7F2NO4/c1-4(9(13)14)7-5(10)2-3-6(8(7)11)12(15)16/h2-4H,1H3,(H,13,14)
InChIKeyALIQMCVGMACDOO-UHFFFAOYSA-N
XLogP2.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
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

2-(1-chloroethyl)-1,3-difluoro-4-nitrobenzene
CID 130153736
(1R)-1-(2,6-difluoro-3-nitrophenyl)ethanamine
CID 130623975
(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
2-(2,6-difluoro-3-propan-2-ylphenyl)propanoic acid
CID 117328561
2-(3-fluoro-2-methyl-6-nitrophenyl)-2-hydroxyacetic acid
CID 131557302
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
2,6-difluoro-3-nitrobenzamide
CID 2780101
2-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 130512139
2-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117317414

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(2,6-difluoro-3-nitrophenyl)propanoic acid (CID 57371352) is 2-(2,6-difluoro-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(2,6-difluoro-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(2,6-difluoro-3-nitrophenyl)propanoic acid is CC(C(=O)O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-(2,6-difluoro-3-nitrophenyl)propanoic acid?
The InChIKey is ALIQMCVGMACDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO4/c1-4(9(13)14)7-5(10)2-3-6(8(7)11)12(15)16/h2-4H,1H3,(H,13,14).
What are the key properties of 2-(2,6-difluoro-3-nitrophenyl)propanoic acid?
2-(2,6-difluoro-3-nitrophenyl)propanoic acid has a molecular weight of 231.15 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 57371352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).