5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide

C12H12FN5O3 — CID 65236991

IUPAC5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
SMILESNc1cc(C(=O)NCCc2cnc[nH]2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12FN5O3/c13-9-4-11(18(20)21)8(3-10(9)14)12(19)16-2-1-7-5-15-6-17-7/h3-6H,1-2,14H2,(H,15,17)(H,16,19)
InChIKeyZWSBRGNFJCYLNE-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.01
Rot. Bonds5

About 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide

5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide (PubChem CID 65236991) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
PubChem CID65236991
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
SMILESNc1cc(C(=O)NCCc2cnc[nH]2)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H12FN5O3/c13-9-4-11(18(20)21)8(3-10(9)14)12(19)16-2-1-7-5-15-6-17-7/h3-6H,1-2,14H2,(H,15,17)(H,16,19)
InChIKeyZWSBRGNFJCYLNE-UHFFFAOYSA-N
XLogP1.01
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65232187
2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
CID 107123230
5-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236539
5-amino-N-[2-(carbamoylamino)ethyl]-4-fluoro-2-nitrobenzamide
CID 83114921
5-amino-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65230532
5-amino-4-fluoro-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62155193
2-amino-5-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-3-carboxamide
CID 114035047
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203
5-amino-4-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitrobenzamide
CID 62185312
5-amino-4-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765639
2-(3-aminoprop-1-ynyl)-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231306
3,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-4-(methylamino)benzamide
CID 65236987

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide (CID 65236991) is 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide is Nc1cc(C(=O)NCCc2cnc[nH]2)c([N+](=O)[O-])cc1F.
What is the InChIKey of 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
The InChIKey is ZWSBRGNFJCYLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-9-4-11(18(20)21)8(3-10(9)14)12(19)16-2-1-7-5-15-6-17-7/h3-6H,1-2,14H2,(H,15,17)(H,16,19).
What are the key properties of 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide has a molecular weight of 293.26 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 65236991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).