methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate

C12H13FN2O5 — CID 61409834

IUPACmethyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O5/c1-3-14(7-11(16)20-2)12(17)8-4-5-9(13)10(6-8)15(18)19/h4-6H,3,7H2,1-2H3
InChIKeyFYGBIRCGWVGRSF-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.37
Rot. Bonds5

About methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate

methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate (PubChem CID 61409834) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
PubChem CID61409834
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Namemethyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
SMILESCCN(CC(=O)OC)C(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O5/c1-3-14(7-11(16)20-2)12(17)8-4-5-9(13)10(6-8)15(18)19/h4-6H,3,7H2,1-2H3
InChIKeyFYGBIRCGWVGRSF-UHFFFAOYSA-N
XLogP1.37
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
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-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
N-(2-cyanopropyl)-N-ethyl-4-fluoro-3-nitrobenzamide
CID 61051908
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
methyl 2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetate
CID 62680391

Frequently Asked Questions

What is the IUPAC name of methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate?
The IUPAC name of methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate (CID 61409834) is methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate is CCN(CC(=O)OC)C(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate?
The InChIKey is FYGBIRCGWVGRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-3-14(7-11(16)20-2)12(17)8-4-5-9(13)10(6-8)15(18)19/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate?
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate has a molecular weight of 284.24 g/mol, XLogP of 1.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 61409834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).