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

C13H14N4O3 — CID 1099826

IUPAC2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1
InChIInChI=1S/C13H14N4O3/c18-13(9-16-8-12(15-10-16)17(19)20)14-7-6-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,14,18)
InChIKeyFCQYHAXUZPPFGW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.15
Rot. Bonds6

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

2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide (PubChem CID 1099826) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide
PubChem CID1099826
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1
InChIInChI=1S/C13H14N4O3/c18-13(9-16-8-12(15-10-16)17(19)20)14-7-6-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,14,18)
InChIKeyFCQYHAXUZPPFGW-UHFFFAOYSA-N
XLogP1.15
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.15
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 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide (CID 1099826) is 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1)NCCc1ccccc1.
What is the InChIKey of 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
The InChIKey is FCQYHAXUZPPFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-13(9-16-8-12(15-10-16)17(19)20)14-7-6-11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,14,18).
What are the key properties of 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide?
2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide has a molecular weight of 274.28 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroimidazol-1-yl)-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1099826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).