4-(4-nitrophenyl)benzaldehyde

C13H9NO3 — CID 2763586

IUPAC4-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H9NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H
InChIKeyMGHIIGWDUVNPPV-UHFFFAOYSA-N
MW227.22 g/mol
LogP3.07
Rot. Bonds3

About 4-(4-nitrophenyl)benzaldehyde

4-(4-nitrophenyl)benzaldehyde (PubChem CID 2763586) has the molecular formula C13H9NO3 and a molecular weight of 227.22 g/mol. Its IUPAC name is 4-(4-nitrophenyl)benzaldehyde.

Molecular Properties

Compound Name4-(4-nitrophenyl)benzaldehyde
PubChem CID2763586
Molecular FormulaC13H9NO3
Molecular Weight227.22 g/mol
Exact Mass227.06
IUPAC Name4-(4-nitrophenyl)benzaldehyde
SMILESO=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C13H9NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H
InChIKeyMGHIIGWDUVNPPV-UHFFFAOYSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 53.07
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 4-(4-nitrophenyl)benzaldehyde?
The IUPAC name of 4-(4-nitrophenyl)benzaldehyde (CID 2763586) is 4-(4-nitrophenyl)benzaldehyde.
What is the SMILES notation for 4-(4-nitrophenyl)benzaldehyde?
The canonical SMILES for 4-(4-nitrophenyl)benzaldehyde is O=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)benzaldehyde?
The InChIKey is MGHIIGWDUVNPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H.
What are the key properties of 4-(4-nitrophenyl)benzaldehyde?
4-(4-nitrophenyl)benzaldehyde has a molecular weight of 227.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)benzaldehyde is sourced from PubChem (CID 2763586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).