methyl 2-(2-fluoro-5-nitroanilino)butanoate

C11H13FN2O4 — CID 113292447

IUPACmethyl 2-(2-fluoro-5-nitroanilino)butanoate
SMILESCCC(Nc1cc([N+](=O)[O-])ccc1F)C(=O)OC
InChIInChI=1S/C11H13FN2O4/c1-3-9(11(15)18-2)13-10-6-7(14(16)17)4-5-8(10)12/h4-6,9,13H,3H2,1-2H3
InChIKeyFBRUZZRTSNPYMH-UHFFFAOYSA-N
MW256.23 g/mol
LogP2.10
Rot. Bonds5

About methyl 2-(2-fluoro-5-nitroanilino)butanoate

methyl 2-(2-fluoro-5-nitroanilino)butanoate (PubChem CID 113292447) has the molecular formula C11H13FN2O4 and a molecular weight of 256.23 g/mol. Its IUPAC name is methyl 2-(2-fluoro-5-nitroanilino)butanoate.

Molecular Properties

Compound Namemethyl 2-(2-fluoro-5-nitroanilino)butanoate
PubChem CID113292447
Molecular FormulaC11H13FN2O4
Molecular Weight256.23 g/mol
Exact Mass256.09
IUPAC Namemethyl 2-(2-fluoro-5-nitroanilino)butanoate
SMILESCCC(Nc1cc([N+](=O)[O-])ccc1F)C(=O)OC
InChIInChI=1S/C11H13FN2O4/c1-3-9(11(15)18-2)13-10-6-7(14(16)17)4-5-8(10)12/h4-6,9,13H,3H2,1-2H3
InChIKeyFBRUZZRTSNPYMH-UHFFFAOYSA-N
XLogP2.10
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.23
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876
2-(aminomethyl)-N-(2-fluoro-5-nitrophenyl)butanamide
CID 65225442
3-chloro-N-(2-fluoro-5-nitrophenyl)-2-methylpropanamide
CID 55110565
N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
N-(2,2-dimethoxyethyl)-2-fluoro-5-nitroaniline
CID 63695811
2-fluoro-N-(2-methoxy-1-phenylethyl)-5-nitroaniline
CID 103463796
ethyl (E)-2-cyano-3-(2-fluoro-5-nitroanilino)prop-2-enoate
CID 2781130

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-fluoro-5-nitroanilino)butanoate?
The IUPAC name of methyl 2-(2-fluoro-5-nitroanilino)butanoate (CID 113292447) is methyl 2-(2-fluoro-5-nitroanilino)butanoate.
What is the SMILES notation for methyl 2-(2-fluoro-5-nitroanilino)butanoate?
The canonical SMILES for methyl 2-(2-fluoro-5-nitroanilino)butanoate is CCC(Nc1cc([N+](=O)[O-])ccc1F)C(=O)OC.
What is the InChIKey of methyl 2-(2-fluoro-5-nitroanilino)butanoate?
The InChIKey is FBRUZZRTSNPYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4/c1-3-9(11(15)18-2)13-10-6-7(14(16)17)4-5-8(10)12/h4-6,9,13H,3H2,1-2H3.
What are the key properties of methyl 2-(2-fluoro-5-nitroanilino)butanoate?
methyl 2-(2-fluoro-5-nitroanilino)butanoate has a molecular weight of 256.23 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-fluoro-5-nitroanilino)butanoate is sourced from PubChem (CID 113292447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).