3-acetyl-6-fluoro-2-nitrobenzaldehyde

C9H6FNO4 — CID 171014526

IUPAC3-acetyl-6-fluoro-2-nitrobenzaldehyde
SMILESCC(=O)c1ccc(F)c(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H6FNO4/c1-5(13)6-2-3-8(10)7(4-12)9(6)11(14)15/h2-4H,1H3
InChIKeyLXWZZDLTLOHRSR-UHFFFAOYSA-N
MW211.15 g/mol
LogP1.75
Rot. Bonds3

About 3-acetyl-6-fluoro-2-nitrobenzaldehyde

3-acetyl-6-fluoro-2-nitrobenzaldehyde (PubChem CID 171014526) has the molecular formula C9H6FNO4 and a molecular weight of 211.15 g/mol. Its IUPAC name is 3-acetyl-6-fluoro-2-nitrobenzaldehyde.

Molecular Properties

Compound Name3-acetyl-6-fluoro-2-nitrobenzaldehyde
PubChem CID171014526
Molecular FormulaC9H6FNO4
Molecular Weight211.15 g/mol
Exact Mass211.03
IUPAC Name3-acetyl-6-fluoro-2-nitrobenzaldehyde
SMILESCC(=O)c1ccc(F)c(C=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H6FNO4/c1-5(13)6-2-3-8(10)7(4-12)9(6)11(14)15/h2-4H,1H3
InChIKeyLXWZZDLTLOHRSR-UHFFFAOYSA-N
XLogP1.75
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.15
LogP ≤ 51.75
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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Related Compounds

4-fluoro-3-formyl-2-nitrobenzoyl chloride
CID 171014741
1-(4-fluoro-2-hydroxy-3-nitrophenyl)ethanone
CID 123295309
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
6-(2-chloroacetyl)-3-fluoro-2-nitrobenzaldehyde
CID 171015569
3-acetyl-2-bromo-6-fluorobenzaldehyde
CID 171001660
6-acetyl-3-fluoro-2-nitrobenzonitrile
CID 131283565
3-acetyl-6-fluoro-2-(trifluoromethyl)benzaldehyde
CID 171008591
1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 130953642
6-acetyl-3-fluoro-2-formylbenzonitrile
CID 171015997
6-acetyl-2-iodo-3-nitrobenzaldehyde
CID 171017070
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
2,4-difluoro-3-nitrobenzoic acid
CID 69257842

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-fluoro-2-nitrobenzaldehyde?
The IUPAC name of 3-acetyl-6-fluoro-2-nitrobenzaldehyde (CID 171014526) is 3-acetyl-6-fluoro-2-nitrobenzaldehyde.
What is the SMILES notation for 3-acetyl-6-fluoro-2-nitrobenzaldehyde?
The canonical SMILES for 3-acetyl-6-fluoro-2-nitrobenzaldehyde is CC(=O)c1ccc(F)c(C=O)c1[N+](=O)[O-].
What is the InChIKey of 3-acetyl-6-fluoro-2-nitrobenzaldehyde?
The InChIKey is LXWZZDLTLOHRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO4/c1-5(13)6-2-3-8(10)7(4-12)9(6)11(14)15/h2-4H,1H3.
What are the key properties of 3-acetyl-6-fluoro-2-nitrobenzaldehyde?
3-acetyl-6-fluoro-2-nitrobenzaldehyde has a molecular weight of 211.15 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-fluoro-2-nitrobenzaldehyde is sourced from PubChem (CID 171014526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).