2-(2-nitroimidazol-1-yl)ethanimidamide

C5H7N5O2 — CID 121403945

IUPAC2-(2-nitroimidazol-1-yl)ethanimidamide
SMILES[H]/N=C(\N)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C5H7N5O2/c6-4(7)3-9-2-1-8-5(9)10(11)12/h1-2H,3H2,(H3,6,7)
InChIKeyPCEOFKOJZAAMET-UHFFFAOYSA-N
MW169.14 g/mol
LogP-0.27
Rot. Bonds3

About 2-(2-nitroimidazol-1-yl)ethanimidamide

2-(2-nitroimidazol-1-yl)ethanimidamide (PubChem CID 121403945) has the molecular formula C5H7N5O2 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(2-nitroimidazol-1-yl)ethanimidamide.

Molecular Properties

Compound Name2-(2-nitroimidazol-1-yl)ethanimidamide
PubChem CID121403945
Molecular FormulaC5H7N5O2
Molecular Weight169.14 g/mol
Exact Mass169.06
IUPAC Name2-(2-nitroimidazol-1-yl)ethanimidamide
SMILES[H]/N=C(\N)Cn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C5H7N5O2/c6-4(7)3-9-2-1-8-5(9)10(11)12/h1-2H,3H2,(H3,6,7)
InChIKeyPCEOFKOJZAAMET-UHFFFAOYSA-N
XLogP-0.27
TPSA110.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-(2-nitroimidazol-1-yl)ethanimidamide?
The IUPAC name of 2-(2-nitroimidazol-1-yl)ethanimidamide (CID 121403945) is 2-(2-nitroimidazol-1-yl)ethanimidamide.
What is the SMILES notation for 2-(2-nitroimidazol-1-yl)ethanimidamide?
The canonical SMILES for 2-(2-nitroimidazol-1-yl)ethanimidamide is [H]/N=C(\N)Cn1ccnc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitroimidazol-1-yl)ethanimidamide?
The InChIKey is PCEOFKOJZAAMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N5O2/c6-4(7)3-9-2-1-8-5(9)10(11)12/h1-2H,3H2,(H3,6,7).
What are the key properties of 2-(2-nitroimidazol-1-yl)ethanimidamide?
2-(2-nitroimidazol-1-yl)ethanimidamide has a molecular weight of 169.14 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitroimidazol-1-yl)ethanimidamide is sourced from PubChem (CID 121403945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).