2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid

C11H12FNO4 — CID 103594649

IUPAC2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-3-7(11(14)15)8-4-6(2)9(12)5-10(8)13(16)17/h4-5,7H,3H2,1-2H3,(H,14,15)
InChIKeyMSKNCDDHZJDJTI-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.62
Rot. Bonds4

About 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid

2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid (PubChem CID 103594649) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
PubChem CID103594649
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-3-7(11(14)15)8-4-6(2)9(12)5-10(8)13(16)17/h4-5,7H,3H2,1-2H3,(H,14,15)
InChIKeyMSKNCDDHZJDJTI-UHFFFAOYSA-N
XLogP2.62
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.62
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-(4-methylsulfonyl-2-nitrophenyl)butanoic acid
CID 104572128
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
3-(4-bromo-5-fluoro-2-nitrophenyl)pentan-2-one
CID 66112684
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
2-ethyl-2-(4-fluoro-5-methyl-2-nitroanilino)butanoic acid
CID 103591201
2-(3-chloro-2,4-dihydroxy-5-methylphenyl)butanoic acid
CID 84802674
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
(4-fluoro-5-methyl-2-nitrophenyl)hydrazine
CID 103591242
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid?
The IUPAC name of 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid (CID 103594649) is 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid.
What is the SMILES notation for 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid?
The canonical SMILES for 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid is CCC(C(=O)O)c1cc(C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid?
The InChIKey is MSKNCDDHZJDJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-3-7(11(14)15)8-4-6(2)9(12)5-10(8)13(16)17/h4-5,7H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid?
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid has a molecular weight of 241.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid is sourced from PubChem (CID 103594649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).