5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde

C10H6F3NO4 — CID 171014974

IUPAC5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1cc(C=O)c(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6F3NO4/c1-5(16)6-2-7(4-15)9(10(11,12)13)8(3-6)14(17)18/h2-4H,1H3
InChIKeyPNPNYNLSYBWXIN-UHFFFAOYSA-N
MW261.15 g/mol
LogP2.63
Rot. Bonds3

About 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde

5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde (PubChem CID 171014974) has the molecular formula C10H6F3NO4 and a molecular weight of 261.15 g/mol. Its IUPAC name is 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
PubChem CID171014974
Molecular FormulaC10H6F3NO4
Molecular Weight261.15 g/mol
Exact Mass261.02
IUPAC Name5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1cc(C=O)c(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H6F3NO4/c1-5(16)6-2-7(4-15)9(10(11,12)13)8(3-6)14(17)18/h2-4H,1H3
InChIKeyPNPNYNLSYBWXIN-UHFFFAOYSA-N
XLogP2.63
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 52.63
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-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
5-acetyl-3-chloro-2-nitrobenzaldehyde
CID 171004390
1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031
sodium 4-acetyl-2-nitrophenolate
CID 158587086
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
3-formyl-5-nitro-2-(trifluoromethyl)benzoyl chloride
CID 171014775
methyl 2-(2-fluoro-4-formyl-5-nitrophenyl)acetate
CID 171010654
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
5-acetyl-2-formyl-4-nitrobenzonitrile
CID 171018588
3-cyano-5-nitro-4-(trifluoromethyl)benzamide
CID 170996247
methyl 3-nitro-2,5-bis(trifluoromethyl)benzoate
CID 134645801
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde (CID 171014974) is 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde is CC(=O)c1cc(C=O)c(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde?
The InChIKey is PNPNYNLSYBWXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3NO4/c1-5(16)6-2-7(4-15)9(10(11,12)13)8(3-6)14(17)18/h2-4H,1H3.
What are the key properties of 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde?
5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde has a molecular weight of 261.15 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171014974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).