2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid

C9H7F2NO6 — CID 119015385

IUPAC2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c(OC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7F2NO6/c1-17-4-2-5(8(13)14)7(18-9(10)11)6(3-4)12(15)16/h2-3,9H,1H3,(H,13,14)
InChIKeyXEJPITDJNMOKHX-UHFFFAOYSA-N
MW263.15 g/mol
LogP1.90
Rot. Bonds5

About 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid

2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid (PubChem CID 119015385) has the molecular formula C9H7F2NO6 and a molecular weight of 263.15 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid
PubChem CID119015385
Molecular FormulaC9H7F2NO6
Molecular Weight263.15 g/mol
Exact Mass263.02
IUPAC Name2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c(OC(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7F2NO6/c1-17-4-2-5(8(13)14)7(18-9(10)11)6(3-4)12(15)16/h2-3,9H,1H3,(H,13,14)
InChIKeyXEJPITDJNMOKHX-UHFFFAOYSA-N
XLogP1.90
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-3-nitrobenzoic acid
CID 43449069
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
2-hydroxy-4-methoxy-6-nitrobenzoic acid
CID 170739780
1-[2-bromo-5-(difluoromethoxy)-3-nitrophenyl]ethanone
CID 171032963
2,4-dimethoxy-6-nitrobenzoic acid
CID 4913003
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
methyl 2-(bromomethyl)-5-(difluoromethoxy)-3-nitrobenzoate
CID 171017661
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid?
The IUPAC name of 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid (CID 119015385) is 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid is COc1cc(C(=O)O)c(OC(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid?
The InChIKey is XEJPITDJNMOKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO6/c1-17-4-2-5(8(13)14)7(18-9(10)11)6(3-4)12(15)16/h2-3,9H,1H3,(H,13,14).
What are the key properties of 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid?
2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid has a molecular weight of 263.15 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid is sourced from PubChem (CID 119015385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).