2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide

C11H9FN4O3 — CID 64529688

IUPAC2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
SMILESO=C(NCc1ncc[nH]1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H9FN4O3/c12-9-2-1-7(16(18)19)5-8(9)11(17)15-6-10-13-3-4-14-10/h1-5H,6H2,(H,13,14)(H,15,17)
InChIKeyVFBSWOBWRZJOHM-UHFFFAOYSA-N
MW264.22 g/mol
LogP1.39
Rot. Bonds4

About 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide

2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide (PubChem CID 64529688) has the molecular formula C11H9FN4O3 and a molecular weight of 264.22 g/mol. Its IUPAC name is 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
PubChem CID64529688
Molecular FormulaC11H9FN4O3
Molecular Weight264.22 g/mol
Exact Mass264.07
IUPAC Name2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
SMILESO=C(NCc1ncc[nH]1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C11H9FN4O3/c12-9-2-1-7(16(18)19)5-8(9)11(17)15-6-10-13-3-4-14-10/h1-5H,6H2,(H,13,14)(H,15,17)
InChIKeyVFBSWOBWRZJOHM-UHFFFAOYSA-N
XLogP1.39
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.22
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 22467360
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 107123216
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
2-fluoro-5-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 61053649
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-fluoro-5-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 60902986
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
2-fluoro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 65107582
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-fluoro-N-(1H-imidazol-2-ylmethyl)-6-iodobenzamide
CID 71918640

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide (CID 64529688) is 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide is O=C(NCc1ncc[nH]1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
The InChIKey is VFBSWOBWRZJOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4O3/c12-9-2-1-7(16(18)19)5-8(9)11(17)15-6-10-13-3-4-14-10/h1-5H,6H2,(H,13,14)(H,15,17).
What are the key properties of 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide?
2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide has a molecular weight of 264.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide is sourced from PubChem (CID 64529688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).