5-(4-fluorobenzoyl)-2-nitrobenzaldehyde

C14H8FNO4 — CID 22405661

IUPAC5-(4-fluorobenzoyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8FNO4/c15-12-4-1-9(2-5-12)14(18)10-3-6-13(16(19)20)11(7-10)8-17/h1-8H
InChIKeyLSRRESZBCZKPFK-UHFFFAOYSA-N
MW273.22 g/mol
LogP2.78
Rot. Bonds4

About 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde

5-(4-fluorobenzoyl)-2-nitrobenzaldehyde (PubChem CID 22405661) has the molecular formula C14H8FNO4 and a molecular weight of 273.22 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(4-fluorobenzoyl)-2-nitrobenzaldehyde
PubChem CID22405661
Molecular FormulaC14H8FNO4
Molecular Weight273.22 g/mol
Exact Mass273.04
IUPAC Name5-(4-fluorobenzoyl)-2-nitrobenzaldehyde
SMILESO=Cc1cc(C(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H8FNO4/c15-12-4-1-9(2-5-12)14(18)10-3-6-13(16(19)20)11(7-10)8-17/h1-8H
InChIKeyLSRRESZBCZKPFK-UHFFFAOYSA-N
XLogP2.78
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde?
The IUPAC name of 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde (CID 22405661) is 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde?
The canonical SMILES for 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde is O=Cc1cc(C(=O)c2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde?
The InChIKey is LSRRESZBCZKPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FNO4/c15-12-4-1-9(2-5-12)14(18)10-3-6-13(16(19)20)11(7-10)8-17/h1-8H.
What are the key properties of 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde?
5-(4-fluorobenzoyl)-2-nitrobenzaldehyde has a molecular weight of 273.22 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobenzoyl)-2-nitrobenzaldehyde is sourced from PubChem (CID 22405661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).