2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide

C8H7F5N4O3 — CID 112500504

IUPAC2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
SMILESO=C(Cn1ccnc1[N+](=O)[O-])NCC([18F])([18F])C([18F])([18F])[18F]
InChIInChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)/i9-1,10-1,11-1,12-1,13-1
InChIKeyJGGDSDPOPRWSCX-YUEAXVSCSA-N
MW297.17 g/mol
LogP1.11
Rot. Bonds5

About 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide

2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide (PubChem CID 112500504) has the molecular formula C8H7F5N4O3 and a molecular weight of 297.17 g/mol. Its IUPAC name is 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide.

Molecular Properties

Compound Name2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
PubChem CID112500504
Molecular FormulaC8H7F5N4O3
Molecular Weight297.17 g/mol
Exact Mass297.06
IUPAC Name2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide
SMILESO=C(Cn1ccnc1[N+](=O)[O-])NCC([18F])([18F])C([18F])([18F])[18F]
InChIInChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)/i9-1,10-1,11-1,12-1,13-1
InChIKeyJGGDSDPOPRWSCX-YUEAXVSCSA-N
XLogP1.11
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 51.11
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitro-1H-imidazol-1-yl)-N-(2,2,3,3,3-pentafluoropropyl)acetamide
CID 389053
alpha,alpha-Difluoro-N-(2-hydroxyethyl)-2-nitro-1H-imidazole-1-propanamide
CID 366729
(2E)-2-(hydroxyimino)-N-[3-(1H-imidazol-1-yl)propyl]ethanamide
CID 9553256
SR-4554
CID 9882197
2-Nitroimidazole-1-acetohydroxamic acid
CID 159484
1H-Imidazole-1-acetamide, N-hydroxy-2-nitro-, monopotassium salt
CID 3078226
2-(2-Nitroimidazol-1-yl)-n-(3,3,3-trifluoropropyl)acetamide
CID 9993055
N-(3-fluoropropyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 5284659
N-(2-Fluoroethyl)-2-(2-nitro-1H-imidazol-1-yl)acetamide
CID 5284660
N,N'-bis[3-(2-nitroimidazol-1-yl)propyl]oxamide
CID 372048
N-(methylpropyl)-2-(4-nitroimidazolyl)acetamide
CID 3103705
2-(2-nitro-1H-imidazol-1-yl)-N-(2,3,3-trifluoroallyl)-acetamide
CID 9903380

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide?
The IUPAC name of 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide (CID 112500504) is 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide.
What is the SMILES notation for 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide?
The canonical SMILES for 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide is O=C(Cn1ccnc1[N+](=O)[O-])NCC([18F])([18F])C([18F])([18F])[18F].
What is the InChIKey of 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide?
The InChIKey is JGGDSDPOPRWSCX-YUEAXVSCSA-N. The full InChI is InChI=1S/C8H7F5N4O3/c9-7(10,8(11,12)13)4-15-5(18)3-16-2-1-14-6(16)17(19)20/h1-2H,3-4H2,(H,15,18)/i9-1,10-1,11-1,12-1,13-1.
What are the key properties of 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide?
2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide has a molecular weight of 297.17 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroimidazol-1-yl)-N-(2,2,3,3,3-penta(18F)fluoropropyl)acetamide is sourced from PubChem (CID 112500504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).