2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide

C11H10FN5O3 — CID 107123216

IUPAC2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C11H10FN5O3/c12-6-1-2-7(17(19)20)10(13)9(6)11(18)16-5-8-14-3-4-15-8/h1-4H,5,13H2,(H,14,15)(H,16,18)
InChIKeyBVQXQOZNDZPGGM-UHFFFAOYSA-N
MW279.23 g/mol
LogP0.97
Rot. Bonds4

About 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide

2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide (PubChem CID 107123216) has the molecular formula C11H10FN5O3 and a molecular weight of 279.23 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
PubChem CID107123216
Molecular FormulaC11H10FN5O3
Molecular Weight279.23 g/mol
Exact Mass279.08
IUPAC Name2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)NCc1ncc[nH]1
InChIInChI=1S/C11H10FN5O3/c12-6-1-2-7(17(19)20)10(13)9(6)11(18)16-5-8-14-3-4-15-8/h1-4H,5,13H2,(H,14,15)(H,16,18)
InChIKeyBVQXQOZNDZPGGM-UHFFFAOYSA-N
XLogP0.97
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.23
LogP ≤ 50.97
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

2-fluoro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64529688
4-fluoro-5-hydrazinyl-N-(1H-imidazol-2-ylmethyl)-2-nitrobenzamide
CID 64523214
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
2-fluoro-N-(1H-imidazol-2-ylmethyl)-6-iodobenzamide
CID 71918640
2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
CID 107123230
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432962
3,4-dichloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64532271
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide (CID 107123216) is 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide is Nc1c([N+](=O)[O-])ccc(F)c1C(=O)NCc1ncc[nH]1.
What is the InChIKey of 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
The InChIKey is BVQXQOZNDZPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN5O3/c12-6-1-2-7(17(19)20)10(13)9(6)11(18)16-5-8-14-3-4-15-8/h1-4H,5,13H2,(H,14,15)(H,16,18).
What are the key properties of 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide?
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide has a molecular weight of 279.23 g/mol, XLogP of 0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide is sourced from PubChem (CID 107123216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).