2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide

C12H12FN5O3 — CID 107123230

IUPAC2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H12FN5O3/c13-8-1-2-9(18(20)21)11(14)10(8)12(19)16-4-3-7-5-15-6-17-7/h1-2,5-6H,3-4,14H2,(H,15,17)(H,16,19)
InChIKeyMYKORYOSXLKVFM-UHFFFAOYSA-N
MW293.26 g/mol
LogP1.01
Rot. Bonds5

About 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide

2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide (PubChem CID 107123230) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
PubChem CID107123230
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide
SMILESNc1c([N+](=O)[O-])ccc(F)c1C(=O)NCCc1cnc[nH]1
InChIInChI=1S/C12H12FN5O3/c13-8-1-2-9(18(20)21)11(14)10(8)12(19)16-4-3-7-5-15-6-17-7/h1-2,5-6H,3-4,14H2,(H,15,17)(H,16,19)
InChIKeyMYKORYOSXLKVFM-UHFFFAOYSA-N
XLogP1.01
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 51.01
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

5-amino-4-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236991
4,5-difluoro-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65232187
5-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]-2-nitrobenzamide
CID 65236539
5-amino-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65230532
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-6-fluoro-3-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]benzamide
CID 106432962
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 107123216
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-5-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-3-carboxamide
CID 114035047
2,6-difluoro-N-(1H-imidazol-5-ylmethyl)-3-methylbenzamide
CID 82815562
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide (CID 107123230) is 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide is Nc1c([N+](=O)[O-])ccc(F)c1C(=O)NCCc1cnc[nH]1.
What is the InChIKey of 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide?
The InChIKey is MYKORYOSXLKVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c13-8-1-2-9(18(20)21)11(14)10(8)12(19)16-4-3-7-5-15-6-17-7/h1-2,5-6H,3-4,14H2,(H,15,17)(H,16,19).
What are the key properties of 2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide?
2-amino-6-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide has a molecular weight of 293.26 g/mol, XLogP of 1.01, 5 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-[2-(1H-imidazol-5-yl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 107123230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).