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

C8H6F2N2O5 — CID 66765408

IUPAC5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
SMILESNc1cc(C(=O)O)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O5/c9-8(10)17-6-2-5(12(15)16)4(11)1-3(6)7(13)14/h1-2,8H,11H2,(H,13,14)
InChIKeyWGXOFEYIQLUKMR-UHFFFAOYSA-N
MW248.14 g/mol
LogP1.48
Rot. Bonds4

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

5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid (PubChem CID 66765408) has the molecular formula C8H6F2N2O5 and a molecular weight of 248.14 g/mol. Its IUPAC name is 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
PubChem CID66765408
Molecular FormulaC8H6F2N2O5
Molecular Weight248.14 g/mol
Exact Mass248.02
IUPAC Name5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
SMILESNc1cc(C(=O)O)c(OC(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F2N2O5/c9-8(10)17-6-2-5(12(15)16)4(11)1-3(6)7(13)14/h1-2,8H,11H2,(H,13,14)
InChIKeyWGXOFEYIQLUKMR-UHFFFAOYSA-N
XLogP1.48
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.14
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

1-[4-amino-2-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171034005
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
1-[2-(difluoromethoxy)-5-fluoro-4-nitrophenyl]ethanone
CID 171031882
4-(difluoromethoxy)-2-nitroaniline
CID 15906034
4-amino-5-nitro-2-(oxolan-3-yloxy)benzoic acid
CID 90811653
ethyl 2-amino-5-(difluoromethoxy)-4-nitrobenzoate
CID 171011782
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
CID 171005265
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
4-amino-5-nitrobenzene-1,2-dicarboxamide
CID 146673880

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid?
The IUPAC name of 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid (CID 66765408) is 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid.
What is the SMILES notation for 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid?
The canonical SMILES for 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid is Nc1cc(C(=O)O)c(OC(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid?
The InChIKey is WGXOFEYIQLUKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2N2O5/c9-8(10)17-6-2-5(12(15)16)4(11)1-3(6)7(13)14/h1-2,8H,11H2,(H,13,14).
What are the key properties of 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid?
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid has a molecular weight of 248.14 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid is sourced from PubChem (CID 66765408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).