4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde

C16H10N2O4 — CID 76851670

IUPAC4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H10N2O4/c19-10-11-1-3-13(4-2-11)16-17-9-15(22-16)12-5-7-14(8-6-12)18(20)21/h1-10H
InChIKeyBSQBIZYWFHNPNK-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.73
Rot. Bonds4

About 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde

4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde (PubChem CID 76851670) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
PubChem CID76851670
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde
SMILESO=Cc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1
InChIInChI=1S/C16H10N2O4/c19-10-11-1-3-13(4-2-11)16-17-9-15(22-16)12-5-7-14(8-6-12)18(20)21/h1-10H
InChIKeyBSQBIZYWFHNPNK-UHFFFAOYSA-N
XLogP3.73
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.73
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 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde?
The IUPAC name of 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde (CID 76851670) is 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde.
What is the SMILES notation for 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde?
The canonical SMILES for 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde is O=Cc1ccc(-c2ncc(-c3ccc([N+](=O)[O-])cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde?
The InChIKey is BSQBIZYWFHNPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-10-11-1-3-13(4-2-11)16-17-9-15(22-16)12-5-7-14(8-6-12)18(20)21/h1-10H.
What are the key properties of 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde?
4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde has a molecular weight of 294.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-nitrophenyl)-1,3-oxazol-2-yl]benzaldehyde is sourced from PubChem (CID 76851670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).