4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide

C12H10F2N4O3 — CID 65232187

IUPAC4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1cnc[nH]1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N4O3/c13-9-3-8(11(18(20)21)4-10(9)14)12(19)16-2-1-7-5-15-6-17-7/h3-6H,1-2H2,(H,15,17)(H,16,19)
InChIKeySHXLCFJOBPGMJA-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.57
Rot. Bonds5

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

4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide (PubChem CID 65232187) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
PubChem CID65232187
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1cnc[nH]1)c1cc(F)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10F2N4O3/c13-9-3-8(11(18(20)21)4-10(9)14)12(19)16-2-1-7-5-15-6-17-7/h3-6H,1-2H2,(H,15,17)(H,16,19)
InChIKeySHXLCFJOBPGMJA-UHFFFAOYSA-N
XLogP1.57
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide (CID 65232187) is 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide is O=C(NCCc1cnc[nH]1)c1cc(F)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
The InChIKey is SHXLCFJOBPGMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c13-9-3-8(11(18(20)21)4-10(9)14)12(19)16-2-1-7-5-15-6-17-7/h3-6H,1-2H2,(H,15,17)(H,16,19).
What are the key properties of 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide?
4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide has a molecular weight of 296.23 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 65232187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).