2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde

C8H4F3NO5 — CID 139023987

IUPAC2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H4F3NO5/c9-8(10,11)17-5-1-4(3-13)7(14)6(2-5)12(15)16/h1-3,14H
InChIKeyADRGAMGAOGQURY-UHFFFAOYSA-N
MW251.12 g/mol
LogP2.01
Rot. Bonds3

About 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde

2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde (PubChem CID 139023987) has the molecular formula C8H4F3NO5 and a molecular weight of 251.12 g/mol. Its IUPAC name is 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
PubChem CID139023987
Molecular FormulaC8H4F3NO5
Molecular Weight251.12 g/mol
Exact Mass251.00
IUPAC Name2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
SMILESO=Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H4F3NO5/c9-8(10,11)17-5-1-4(3-13)7(14)6(2-5)12(15)16/h1-3,14H
InChIKeyADRGAMGAOGQURY-UHFFFAOYSA-N
XLogP2.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 52.01
H-Bond Donors ≤ 51
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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Related Compounds

2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-nitro-6-[(phenylhydrazinylidene)methyl]-4-(trifluoromethoxy)phenol
CID 169383722
1-chloro-2-fluoro-3-nitro-5-(trifluoromethoxy)benzene
CID 19821773
6-methyl-4-nitro-2-(trifluoromethoxy)pyridin-3-ol
CID 130111847
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
CID 159552146
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
5-(4-ethoxyphenyl)-2-hydroxy-3-nitrobenzaldehyde
CID 162352490
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
methyl 3-(3-formyl-4-hydroxy-5-nitrophenyl)prop-2-enoate
CID 169479660

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde (CID 139023987) is 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde is O=Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde?
The InChIKey is ADRGAMGAOGQURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO5/c9-8(10,11)17-5-1-4(3-13)7(14)6(2-5)12(15)16/h1-3,14H.
What are the key properties of 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde?
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde has a molecular weight of 251.12 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 139023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).