ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate

C12H12F2N2O5 — CID 79757786

IUPACethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O5/c1-3-21-12(18)6(2)15-11(17)9-7(13)4-5-8(10(9)14)16(19)20/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyFINYIQCIOHHHKY-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.55
Rot. Bonds5

About ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate

ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate (PubChem CID 79757786) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
PubChem CID79757786
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Nameethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H12F2N2O5/c1-3-21-12(18)6(2)15-11(17)9-7(13)4-5-8(10(9)14)16(19)20/h4-6H,3H2,1-2H3,(H,15,17)
InChIKeyFINYIQCIOHHHKY-UHFFFAOYSA-N
XLogP1.55
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.55
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

2,6-difluoro-N-(3-methylpentan-2-yl)-3-nitrobenzamide
CID 103740622
N-(1-aminobutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 79772922
N-(4-ethylsulfanylbutan-2-yl)-2,6-difluoro-3-nitrobenzamide
CID 103740722
2,6-difluoro-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 103916598
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2,6-difluoro-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 103740568
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
3-[(2,6-difluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 79773538
(2S)-2-[(2,6-difluoro-3-nitrobenzoyl)amino]-3-hydroxypropanoic acid
CID 79773251
2,6-difluoro-3-nitro-N-(2-propan-2-yloxyethyl)benzamide
CID 104582048
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
2,6-difluoro-3-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 79758317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate (CID 79757786) is ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate?
The InChIKey is FINYIQCIOHHHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-3-21-12(18)6(2)15-11(17)9-7(13)4-5-8(10(9)14)16(19)20/h4-6H,3H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate?
ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate has a molecular weight of 302.23 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,6-difluoro-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 79757786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).