methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate

C10H9FN2O5 — CID 170375217

IUPACmethyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O5/c1-18-9(15)5-8(14)12-10-6(11)3-2-4-7(10)13(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKeyPLKRYHRRKJHUAK-UHFFFAOYSA-N
MW256.19 g/mol
LogP1.24
Rot. Bonds4

About methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate

methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate (PubChem CID 170375217) has the molecular formula C10H9FN2O5 and a molecular weight of 256.19 g/mol. Its IUPAC name is methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
PubChem CID170375217
Molecular FormulaC10H9FN2O5
Molecular Weight256.19 g/mol
Exact Mass256.05
IUPAC Namemethyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate
SMILESCOC(=O)CC(=O)Nc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H9FN2O5/c1-18-9(15)5-8(14)12-10-6(11)3-2-4-7(10)13(16)17/h2-4H,5H2,1H3,(H,12,14)
InChIKeyPLKRYHRRKJHUAK-UHFFFAOYSA-N
XLogP1.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-fluoro-6-nitroanilino)-2-oxoethoxy]acetic acid
CID 81309953
N-(2-fluoro-6-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103029215
N-(2-fluoro-6-nitrophenyl)-4-(methylamino)butanamide
CID 81310912
5-amino-N-(2-fluoro-6-nitrophenyl)pentanamide
CID 81310195
4-amino-N-(2-fluoro-6-nitrophenyl)-3-methylbutanamide
CID 81310551
3-(tert-butylamino)-N-(2-fluoro-6-nitrophenyl)propanamide
CID 81311088
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methoxypropanamide
CID 106113239
3-amino-N-(2-fluoro-6-nitrophenyl)-2-methylpropanamide
CID 81309744
(2S,3S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81309749
(2S)-2-amino-N-(2-fluoro-6-nitrophenyl)-3-methylpentanamide
CID 81310807
4-amino-N-(2-fluoro-6-nitrophenyl)-2-methylbutanamide
CID 81310021
N-(2,6-difluorophenyl)-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 7473647

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate?
The IUPAC name of methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate (CID 170375217) is methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate is COC(=O)CC(=O)Nc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate?
The InChIKey is PLKRYHRRKJHUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O5/c1-18-9(15)5-8(14)12-10-6(11)3-2-4-7(10)13(16)17/h2-4H,5H2,1H3,(H,12,14).
What are the key properties of methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate?
methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate has a molecular weight of 256.19 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-fluoro-6-nitroanilino)-3-oxopropanoate is sourced from PubChem (CID 170375217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).