N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide

C13H14N4O3 — CID 1099820

IUPACN-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H14N4O3/c1-2-10-3-5-11(6-4-10)15-13(18)8-16-7-12(14-9-16)17(19)20/h3-7,9H,2,8H2,1H3,(H,15,18)
InChIKeyFBPBFVJADBHYHQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.99
Rot. Bonds5

About N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide

N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 1099820) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID1099820
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide
SMILESCCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H14N4O3/c1-2-10-3-5-11(6-4-10)15-13(18)8-16-7-12(14-9-16)17(19)20/h3-7,9H,2,8H2,1H3,(H,15,18)
InChIKeyFBPBFVJADBHYHQ-UHFFFAOYSA-N
XLogP1.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.99
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-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide (CID 1099820) is N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide is CCc1ccc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is FBPBFVJADBHYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-2-10-3-5-11(6-4-10)15-13(18)8-16-7-12(14-9-16)17(19)20/h3-7,9H,2,8H2,1H3,(H,15,18).
What are the key properties of N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide?
N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 1099820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).