(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate

C16H9F5N2O5 — CID 9269769

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9F5N2O5/c17-11-9(12(18)14(20)15(21)13(11)19)6-28-10(24)5-22-16(25)7-2-1-3-8(4-7)23(26)27/h1-4H,5-6H2,(H,22,25)
InChIKeyISGKBIGLQSMZLZ-UHFFFAOYSA-N
MW404.25 g/mol
LogP2.76
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate

(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate (PubChem CID 9269769) has the molecular formula C16H9F5N2O5 and a molecular weight of 404.25 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
PubChem CID9269769
Molecular FormulaC16H9F5N2O5
Molecular Weight404.25 g/mol
Exact Mass404.04
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H9F5N2O5/c17-11-9(12(18)14(20)15(21)13(11)19)6-28-10(24)5-22-16(25)7-2-1-3-8(4-7)23(26)27/h1-4H,5-6H2,(H,22,25)
InChIKeyISGKBIGLQSMZLZ-UHFFFAOYSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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

(4-methylphenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269465
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269498
[5-(4-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 8748919
2-(4-ethoxyphenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269466
(3-nitrophenyl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 5013041
[(1R)-1-(4-fluorophenyl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843387
(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 71845861
2-(4-cyanophenoxy)ethyl 2-[(3-nitrobenzoyl)amino]acetate
CID 30046757
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
N-(bromomethyl)-3-nitrobenzamide
CID 152767931
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
CID 64994183

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate (CID 9269769) is (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate is O=C(CNC(=O)c1cccc([N+](=O)[O-])c1)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
The InChIKey is ISGKBIGLQSMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F5N2O5/c17-11-9(12(18)14(20)15(21)13(11)19)6-28-10(24)5-22-16(25)7-2-1-3-8(4-7)23(26)27/h1-4H,5-6H2,(H,22,25).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate?
(2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate has a molecular weight of 404.25 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 2-[(3-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 9269769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).