[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate

C14H17FN2O5 — CID 5236524

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H17FN2O5/c1-3-4-9(2)14(19)22-8-13(18)16-12-7-10(17(20)21)5-6-11(12)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyIWENQXVWERORSF-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.65
Rot. Bonds7

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate (PubChem CID 5236524) has the molecular formula C14H17FN2O5 and a molecular weight of 312.30 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
PubChem CID5236524
Molecular FormulaC14H17FN2O5
Molecular Weight312.30 g/mol
Exact Mass312.11
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C14H17FN2O5/c1-3-4-9(2)14(19)22-8-13(18)16-12-7-10(17(20)21)5-6-11(12)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,18)
InChIKeyIWENQXVWERORSF-UHFFFAOYSA-N
XLogP2.65
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.65
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

N-(2-fluoro-5-nitrophenyl)-2-methylpentanamide
CID 2905787
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984294
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41081758
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-ethoxybenzoate
CID 8607719
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-ethyl-5-propylthiophene-2-carboxylate
CID 7651396
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate (CID 5236524) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate is CCCC(C)C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate?
The InChIKey is IWENQXVWERORSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O5/c1-3-4-9(2)14(19)22-8-13(18)16-12-7-10(17(20)21)5-6-11(12)15/h5-7,9H,3-4,8H2,1-2H3,(H,16,18).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate has a molecular weight of 312.30 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate is sourced from PubChem (CID 5236524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).