2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde

C6H7N3O3 — CID 11105771

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
SMILESCc1ncc([N+](=O)[O-])n1CC=O
InChIInChI=1S/C6H7N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h3-4H,2H2,1H3
InChIKeyVMQIQVQPOCEYKO-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.30
Rot. Bonds3

About 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde

2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde (PubChem CID 11105771) has the molecular formula C6H7N3O3 and a molecular weight of 169.14 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
PubChem CID11105771
Molecular FormulaC6H7N3O3
Molecular Weight169.14 g/mol
Exact Mass169.05
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
SMILESCc1ncc([N+](=O)[O-])n1CC=O
InChIInChI=1S/C6H7N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h3-4H,2H2,1H3
InChIKeyVMQIQVQPOCEYKO-UHFFFAOYSA-N
XLogP0.30
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-methyl-5-nitroimidazol-1-yl)acetaldehyde?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde (CID 11105771) is 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde is Cc1ncc([N+](=O)[O-])n1CC=O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde?
The InChIKey is VMQIQVQPOCEYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h3-4H,2H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde?
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde has a molecular weight of 169.14 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde is sourced from PubChem (CID 11105771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).