2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide

C15H13FN4O5 — CID 87044502

IUPAC2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN4O5/c1-2-8-3-4-10(7-12(8)19(22)23)18-15(21)11-5-9(16)6-13(14(11)17)20(24)25/h3-7H,2,17H2,1H3,(H,18,21)
InChIKeySZJHHOLWPBGEGA-UHFFFAOYSA-N
MW348.29 g/mol
LogP3.04
Rot. Bonds5

About 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide

2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide (PubChem CID 87044502) has the molecular formula C15H13FN4O5 and a molecular weight of 348.29 g/mol. Its IUPAC name is 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
PubChem CID87044502
Molecular FormulaC15H13FN4O5
Molecular Weight348.29 g/mol
Exact Mass348.09
IUPAC Name2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
SMILESCCc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13FN4O5/c1-2-8-3-4-10(7-12(8)19(22)23)18-15(21)11-5-9(16)6-13(14(11)17)20(24)25/h3-7H,2,17H2,1H3,(H,18,21)
InChIKeySZJHHOLWPBGEGA-UHFFFAOYSA-N
XLogP3.04
TPSA141.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide
CID 47051567
2-amino-5-fluoro-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55825075
4-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 60739029
2-amino-N-(4-ethyl-3-nitrophenyl)butanamide
CID 43713228
3-bromo-N-(4-ethyl-3-nitrophenyl)benzamide
CID 34655216
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
N-(4-ethyl-3-nitrophenyl)-5-methyl-1H-pyrazole-4-carboxamide
CID 61068685
N-(4-ethylphenyl)-5-fluoro-2-nitrobenzamide
CID 60875833
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
N-(4-ethyl-3-nitrophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 86925257
N-(4-ethyl-3-nitrophenyl)-2,5-dimethoxybenzamide
CID 86925249
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide (CID 87044502) is 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide is CCc1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide?
The InChIKey is SZJHHOLWPBGEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4O5/c1-2-8-3-4-10(7-12(8)19(22)23)18-15(21)11-5-9(16)6-13(14(11)17)20(24)25/h3-7H,2,17H2,1H3,(H,18,21).
What are the key properties of 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide?
2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide has a molecular weight of 348.29 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide is sourced from PubChem (CID 87044502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).