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

C9H5F2NO6 — CID 171027654

IUPAC2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
SMILESO=Cc1cc(OC(F)F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5F2NO6/c10-9(11)18-7-1-4(3-13)6(12(16)17)2-5(7)8(14)15/h1-3,9H,(H,14,15)
InChIKeyNEYXRWXCJRYOMN-UHFFFAOYSA-N
MW261.14 g/mol
LogP1.71
Rot. Bonds5

About 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid

2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid (PubChem CID 171027654) has the molecular formula C9H5F2NO6 and a molecular weight of 261.14 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
PubChem CID171027654
Molecular FormulaC9H5F2NO6
Molecular Weight261.14 g/mol
Exact Mass261.01
IUPAC Name2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
SMILESO=Cc1cc(OC(F)F)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5F2NO6/c10-9(11)18-7-1-4(3-13)6(12(16)17)2-5(7)8(14)15/h1-3,9H,(H,14,15)
InChIKeyNEYXRWXCJRYOMN-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

2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
2-(difluoromethoxy)-5-formyl-4-nitrobenzenesulfonamide
CID 171027507
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
3-(difluoromethoxy)-4-methyl-5-nitrobenzaldehyde
CID 171032273
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid?
The IUPAC name of 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid (CID 171027654) is 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid is O=Cc1cc(OC(F)F)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid?
The InChIKey is NEYXRWXCJRYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F2NO6/c10-9(11)18-7-1-4(3-13)6(12(16)17)2-5(7)8(14)15/h1-3,9H,(H,14,15).
What are the key properties of 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid?
2-(difluoromethoxy)-4-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 2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid is sourced from PubChem (CID 171027654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).