N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide

C13H13FN4O3 — CID 134156439

IUPACN-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCC(NC(=O)c1ncc([N+](=O)[O-])n1C)c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-8(9-3-5-10(14)6-4-9)16-13(19)12-15-7-11(17(12)2)18(20)21/h3-8H,1-2H3,(H,16,19)
InChIKeyODUNXFWZCCVAFI-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.96
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide

N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide (PubChem CID 134156439) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide
PubChem CID134156439
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCC(NC(=O)c1ncc([N+](=O)[O-])n1C)c1ccc(F)cc1
InChIInChI=1S/C13H13FN4O3/c1-8(9-3-5-10(14)6-4-9)16-13(19)12-15-7-11(17(12)2)18(20)21/h3-8H,1-2H3,(H,16,19)
InChIKeyODUNXFWZCCVAFI-UHFFFAOYSA-N
XLogP1.96
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide (CID 134156439) is N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide is CC(NC(=O)c1ncc([N+](=O)[O-])n1C)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide?
The InChIKey is ODUNXFWZCCVAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8(9-3-5-10(14)6-4-9)16-13(19)12-15-7-11(17(12)2)18(20)21/h3-8H,1-2H3,(H,16,19).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide has a molecular weight of 292.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-1-methyl-5-nitroimidazole-2-carboxamide is sourced from PubChem (CID 134156439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).