2-(2,4,6-trinitrophenyl)acetaldehyde

C8H5N3O7 — CID 15894012

IUPAC2-(2,4,6-trinitrophenyl)acetaldehyde
SMILESO=CCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O7/c12-2-1-6-7(10(15)16)3-5(9(13)14)4-8(6)11(17)18/h2-4H,1H2
InChIKeyCPJXFDTWPWFJKF-UHFFFAOYSA-N
MW255.14 g/mol
LogP1.15
Rot. Bonds5

About 2-(2,4,6-trinitrophenyl)acetaldehyde

2-(2,4,6-trinitrophenyl)acetaldehyde (PubChem CID 15894012) has the molecular formula C8H5N3O7 and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-(2,4,6-trinitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(2,4,6-trinitrophenyl)acetaldehyde
PubChem CID15894012
Molecular FormulaC8H5N3O7
Molecular Weight255.14 g/mol
Exact Mass255.01
IUPAC Name2-(2,4,6-trinitrophenyl)acetaldehyde
SMILESO=CCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H5N3O7/c12-2-1-6-7(10(15)16)3-5(9(13)14)4-8(6)11(17)18/h2-4H,1H2
InChIKeyCPJXFDTWPWFJKF-UHFFFAOYSA-N
XLogP1.15
TPSA146.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2,4,6-trinitrophenyl)acetaldehyde?
The IUPAC name of 2-(2,4,6-trinitrophenyl)acetaldehyde (CID 15894012) is 2-(2,4,6-trinitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(2,4,6-trinitrophenyl)acetaldehyde?
The canonical SMILES for 2-(2,4,6-trinitrophenyl)acetaldehyde is O=CCc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4,6-trinitrophenyl)acetaldehyde?
The InChIKey is CPJXFDTWPWFJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O7/c12-2-1-6-7(10(15)16)3-5(9(13)14)4-8(6)11(17)18/h2-4H,1H2.
What are the key properties of 2-(2,4,6-trinitrophenyl)acetaldehyde?
2-(2,4,6-trinitrophenyl)acetaldehyde has a molecular weight of 255.14 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trinitrophenyl)acetaldehyde is sourced from PubChem (CID 15894012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).