(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid

C10H10FNO4 — CID 166471046

IUPAC(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
SMILESCc1cc([N+](=O)[O-])c(F)cc1[C@H](C)C(=O)O
InChIInChI=1S/C10H10FNO4/c1-5-3-9(12(15)16)8(11)4-7(5)6(2)10(13)14/h3-4,6H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyBVPYZVKTUISLNJ-LURJTMIESA-N
MW227.19 g/mol
LogP2.23
Rot. Bonds3

About (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid

(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid (PubChem CID 166471046) has the molecular formula C10H10FNO4 and a molecular weight of 227.19 g/mol. Its IUPAC name is (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
PubChem CID166471046
Molecular FormulaC10H10FNO4
Molecular Weight227.19 g/mol
Exact Mass227.06
IUPAC Name(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
SMILESCc1cc([N+](=O)[O-])c(F)cc1[C@H](C)C(=O)O
InChIInChI=1S/C10H10FNO4/c1-5-3-9(12(15)16)8(11)4-7(5)6(2)10(13)14/h3-4,6H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyBVPYZVKTUISLNJ-LURJTMIESA-N
XLogP2.23
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 52.23
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

(2R)-2-(3-fluoro-4-nitrophenyl)propanoic acid
CID 131301299
2-(2-fluoro-5-nitrophenyl)propanoic acid
CID 13388010
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
2-(4,5-dimethyl-2-nitrophenyl)-2-hydroxyacetic acid
CID 118806557
3-(3-fluoro-4-nitrophenyl)butan-2-one
CID 70847643
2-(2,6-difluoro-3-nitrophenyl)propanoic acid
CID 57371352
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
2-(2,4-dimethyl-5-nitrophenyl)-2-hydroxyacetic acid
CID 119002363
(2S)-2-amino-2-(4,5-difluoro-2-nitrophenyl)acetic acid
CID 66512904
2-(4-fluoro-5-methyl-2-nitrophenyl)butanoic acid
CID 103594649
2-(4,5-dimethyl-2-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 114281362
2-(difluoromethyl)-5-fluoro-4-nitrobenzoic acid
CID 131431782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid (CID 166471046) is (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid is Cc1cc([N+](=O)[O-])c(F)cc1[C@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid?
The InChIKey is BVPYZVKTUISLNJ-LURJTMIESA-N. The full InChI is InChI=1S/C10H10FNO4/c1-5-3-9(12(15)16)8(11)4-7(5)6(2)10(13)14/h3-4,6H,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid?
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid has a molecular weight of 227.19 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid is sourced from PubChem (CID 166471046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).