2-(4-nitrophenyl)acetaldehyde

C8H7NO3 — CID 11744988

IUPAC2-(4-nitrophenyl)acetaldehyde
SMILESO=CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,6H,5H2
InChIKeyNDXLKCBBPVHYSO-UHFFFAOYSA-N
MW165.15 g/mol
LogP1.34
Rot. Bonds3

About 2-(4-nitrophenyl)acetaldehyde

2-(4-nitrophenyl)acetaldehyde (PubChem CID 11744988) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-(4-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(4-nitrophenyl)acetaldehyde
PubChem CID11744988
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-(4-nitrophenyl)acetaldehyde
SMILESO=CCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H7NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,6H,5H2
InChIKeyNDXLKCBBPVHYSO-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)acetaldehyde?
The IUPAC name of 2-(4-nitrophenyl)acetaldehyde (CID 11744988) is 2-(4-nitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(4-nitrophenyl)acetaldehyde?
The canonical SMILES for 2-(4-nitrophenyl)acetaldehyde is O=CCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)acetaldehyde?
The InChIKey is NDXLKCBBPVHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,6H,5H2.
What are the key properties of 2-(4-nitrophenyl)acetaldehyde?
2-(4-nitrophenyl)acetaldehyde has a molecular weight of 165.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)acetaldehyde is sourced from PubChem (CID 11744988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).