2-(nitromethyl)benzaldehyde

C8H7NO3 — CID 71665290

IUPAC2-(nitromethyl)benzaldehyde
SMILESO=Cc1ccccc1C[N+](=O)[O-]
InChIInChI=1S/C8H7NO3/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4,6H,5H2
InChIKeyXTTZHEFHSLGGBY-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.28
Rot. Bonds3

About 2-(nitromethyl)benzaldehyde

2-(nitromethyl)benzaldehyde (PubChem CID 71665290) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(nitromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(nitromethyl)benzaldehyde
PubChem CID71665290
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-(nitromethyl)benzaldehyde
SMILESO=Cc1ccccc1C[N+](=O)[O-]
InChIInChI=1S/C8H7NO3/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4,6H,5H2
InChIKeyXTTZHEFHSLGGBY-UHFFFAOYSA-N
XLogP1.28
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 2-(nitromethyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(nitromethyl)benzaldehyde?
The IUPAC name of 2-(nitromethyl)benzaldehyde (CID 71665290) is 2-(nitromethyl)benzaldehyde.
What is the SMILES notation for 2-(nitromethyl)benzaldehyde?
The canonical SMILES for 2-(nitromethyl)benzaldehyde is O=Cc1ccccc1C[N+](=O)[O-].
What is the InChIKey of 2-(nitromethyl)benzaldehyde?
The InChIKey is XTTZHEFHSLGGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4,6H,5H2.
What are the key properties of 2-(nitromethyl)benzaldehyde?
2-(nitromethyl)benzaldehyde has a molecular weight of 165.15 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(nitromethyl)benzaldehyde is sourced from PubChem (CID 71665290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).