5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide

C10H12FN3O4 — CID 62155193

IUPAC5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
SMILESCOCCNC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12FN3O4/c1-18-3-2-13-10(15)6-4-8(12)7(11)5-9(6)14(16)17/h4-5H,2-3,12H2,1H3,(H,13,15)
InChIKeyPJCDRYIEDHVVPF-UHFFFAOYSA-N
MW257.22 g/mol
LogP0.69
Rot. Bonds5

About 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide

5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide (PubChem CID 62155193) has the molecular formula C10H12FN3O4 and a molecular weight of 257.22 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
PubChem CID62155193
Molecular FormulaC10H12FN3O4
Molecular Weight257.22 g/mol
Exact Mass257.08
IUPAC Name5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
SMILESCOCCNC(=O)c1cc(N)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H12FN3O4/c1-18-3-2-13-10(15)6-4-8(12)7(11)5-9(6)14(16)17/h4-5H,2-3,12H2,1H3,(H,13,15)
InChIKeyPJCDRYIEDHVVPF-UHFFFAOYSA-N
XLogP0.69
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
5-amino-N-butan-2-yl-4-fluoro-2-nitrobenzamide
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5-amino-4-fluoro-2-nitro-N-pentan-2-ylbenzamide
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5-amino-N-(2-methoxyethyl)-2-nitropyridine-4-carboxamide
CID 114195860
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203
5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236991
5-amino-N-(3,3-dimethylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 104829906
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
5-amino-4-fluoro-2-nitro-N-(thiophen-3-ylmethyl)benzamide
CID 63247819
5-amino-4-fluoro-N-(2-fluorophenyl)-2-nitrobenzamide
CID 62155395

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide?
The IUPAC name of 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide (CID 62155193) is 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide is COCCNC(=O)c1cc(N)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide?
The InChIKey is PJCDRYIEDHVVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O4/c1-18-3-2-13-10(15)6-4-8(12)7(11)5-9(6)14(16)17/h4-5H,2-3,12H2,1H3,(H,13,15).
What are the key properties of 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide?
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide has a molecular weight of 257.22 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide is sourced from PubChem (CID 62155193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).