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

C12H11FN4O3 — CID 61325737

IUPAC2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H11FN4O3/c13-11-2-1-9(17(19)20)7-10(11)12(18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8H,4,6H2,(H,15,18)
InChIKeyVTBLSBLOUURYDK-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.36
Rot. Bonds5

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

2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide (PubChem CID 61325737) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
PubChem CID61325737
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H11FN4O3/c13-11-2-1-9(17(19)20)7-10(11)12(18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8H,4,6H2,(H,15,18)
InChIKeyVTBLSBLOUURYDK-UHFFFAOYSA-N
XLogP1.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203
2-fluoro-5-nitro-N-(2-pyridin-4-ylethyl)benzamide
CID 60902986
2-fluoro-N-(3-imidazol-1-yl-2-methylpropyl)-4-nitrobenzamide
CID 71981977
3-fluoro-N-(2-imidazol-1-ylethyl)pyridine-4-carboxamide
CID 115645510
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
2-fluoro-5-nitro-N-(2-piperazin-1-ylethyl)benzamide
CID 43808795
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
2-fluoro-N-(2-methoxyethyl)-5-nitrobenzamide
CID 43377388
2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide?
The IUPAC name of 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide (CID 61325737) is 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide is O=C(NCCn1ccnc1)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide?
The InChIKey is VTBLSBLOUURYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c13-11-2-1-9(17(19)20)7-10(11)12(18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8H,4,6H2,(H,15,18).
What are the key properties of 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide?
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide has a molecular weight of 278.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide is sourced from PubChem (CID 61325737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).