2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

C12H10F2N4O3 — CID 107122060

IUPAC2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCn1ccnc1CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H10F2N4O3/c1-17-3-2-15-10(17)6-16-12(19)8-4-7(13)5-9(11(8)14)18(20)21/h2-5H,6H2,1H3,(H,16,19)
InChIKeyYIIFWYBUXQMZSM-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.54
Rot. Bonds4

About 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide

2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (PubChem CID 107122060) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
PubChem CID107122060
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
SMILESCn1ccnc1CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C12H10F2N4O3/c1-17-3-2-15-10(17)6-16-12(19)8-4-7(13)5-9(11(8)14)18(20)21/h2-5H,6H2,1H3,(H,16,19)
InChIKeyYIIFWYBUXQMZSM-UHFFFAOYSA-N
XLogP1.54
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.54
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

4-fluoro-2-hydroxy-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113304577
N-(2,3-dimethylbutyl)-2,5-difluoro-3-nitrobenzamide
CID 107122121
2,3-difluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168082
2-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitrobenzamide
CID 63293487
5-chloro-2-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63235961
2,5-difluoro-N-[3-(methylamino)-3-oxopropyl]-3-nitrobenzamide
CID 107122001
2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide
CID 107122347
2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 107121999
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
N-(3-bromo-2,2-dimethylpropyl)-2,5-difluoro-3-nitrobenzamide
CID 107123522

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide (CID 107122060) is 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is Cn1ccnc1CNC(=O)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
The InChIKey is YIIFWYBUXQMZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-17-3-2-15-10(17)6-16-12(19)8-4-7(13)5-9(11(8)14)18(20)21/h2-5H,6H2,1H3,(H,16,19).
What are the key properties of 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide?
2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide has a molecular weight of 296.23 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 107122060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).