4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid

C9H5F2NO6 — CID 171027420

IUPAC4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
SMILESO=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C9H5F2NO6/c10-9(11)18-7-5(3-13)1-4(8(14)15)2-6(7)12(16)17/h1-3,9H,(H,14,15)
InChIKeyYKMKONSMAKVAFJ-UHFFFAOYSA-N
MW261.14 g/mol
LogP1.71
Rot. Bonds5

About 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid

4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid (PubChem CID 171027420) has the molecular formula C9H5F2NO6 and a molecular weight of 261.14 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
PubChem CID171027420
Molecular FormulaC9H5F2NO6
Molecular Weight261.14 g/mol
Exact Mass261.01
IUPAC Name4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
SMILESO=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C9H5F2NO6/c10-9(11)18-7-5(3-13)1-4(8(14)15)2-6(7)12(16)17/h1-3,9H,(H,14,15)
InChIKeyYKMKONSMAKVAFJ-UHFFFAOYSA-N
XLogP1.71
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.14
LogP ≤ 51.71
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

5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid
CID 119015385
5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
CID 171014974
4-formyl-3-hydroxy-5-nitrobenzoic acid
CID 176515657
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
CID 171027691
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
CID 171027507
3-chloro-5-nitro-4-(trifluoromethoxy)benzoic acid
CID 121234311
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid?
The IUPAC name of 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid (CID 171027420) is 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid is O=Cc1cc(C(=O)O)cc([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid?
The InChIKey is YKMKONSMAKVAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO6/c10-9(11)18-7-5(3-13)1-4(8(14)15)2-6(7)12(16)17/h1-3,9H,(H,14,15).
What are the key properties of 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid?
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid has a molecular weight of 261.14 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid is sourced from PubChem (CID 171027420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).