5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide

C12H12FN5O3 — CID 62187203

IUPAC5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
SMILESNc1cc(C(=O)NCCn2ccnc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12FN5O3/c13-9-6-11(18(20)21)8(5-10(9)14)12(19)16-2-4-17-3-1-15-7-17/h1,3,5-7H,2,4,14H2,(H,16,19)
InChIKeyOJIKFGDELAHHFN-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.94
Rot. Bonds5

About 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide

5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide (PubChem CID 62187203) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
PubChem CID62187203
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
SMILESNc1cc(C(=O)NCCn2ccnc2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12FN5O3/c13-9-6-11(18(20)21)8(5-10(9)14)12(19)16-2-4-17-3-1-15-7-17/h1,3,5-7H,2,4,14H2,(H,16,19)
InChIKeyOJIKFGDELAHHFN-UHFFFAOYSA-N
XLogP0.94
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.94
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

5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
5-amino-N-(2-imidazol-1-ylethyl)-2,4-dimethylbenzamide
CID 102705336
5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236991
2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
CID 103731882
3-fluoro-N-(2-imidazol-1-ylethyl)pyridine-4-carboxamide
CID 115645510
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The IUPAC name of 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide (CID 62187203) is 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The canonical SMILES for 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide is Nc1cc(C(=O)NCCn2ccnc2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The InChIKey is OJIKFGDELAHHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-9-6-11(18(20)21)8(5-10(9)14)12(19)16-2-4-17-3-1-15-7-17/h1,3,5-7H,2,4,14H2,(H,16,19).
What are the key properties of 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide has a molecular weight of 293.26 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide is sourced from PubChem (CID 62187203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).