2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid

C14H10FNO5 — CID 104825111

IUPAC2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(COc2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO5/c15-10-5-1-2-7-12(10)21-8-9-4-3-6-11(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyBMWGTAYYXHPGRZ-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.01
Rot. Bonds5

About 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid

2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid (PubChem CID 104825111) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
PubChem CID104825111
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid
SMILESO=C(O)c1c(COc2ccccc2F)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO5/c15-10-5-1-2-7-12(10)21-8-9-4-3-6-11(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18)
InChIKeyBMWGTAYYXHPGRZ-UHFFFAOYSA-N
XLogP3.01
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-fluoro-6-nitrobenzoic acid
CID 603758
2-[(2-fluoro-3-nitrophenyl)methoxy]phenol
CID 107349940
2-[(3-iodophenoxy)methyl]-6-nitrobenzoic acid
CID 104825148
1-[(2,5-difluorophenoxy)methyl]-2-fluoro-3-nitrobenzene
CID 107348727
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
1-(2-fluoro-6-methoxyphenyl)-2-(2-nitrophenyl)ethanone
CID 65433449
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
2-[(2-chloro-3-fluorophenyl)methoxy]-6-fluorobenzoic acid
CID 104651365
4-bromo-2-fluoro-1-[(2-nitrophenyl)methoxy]benzene
CID 112788058
2-nitro-6-(4,4,4-trifluorobutoxymethyl)benzoic acid
CID 104825173

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid?
The IUPAC name of 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid (CID 104825111) is 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid is O=C(O)c1c(COc2ccccc2F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid?
The InChIKey is BMWGTAYYXHPGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c15-10-5-1-2-7-12(10)21-8-9-4-3-6-11(16(19)20)13(9)14(17)18/h1-7H,8H2,(H,17,18).
What are the key properties of 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid?
2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid has a molecular weight of 291.23 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenoxy)methyl]-6-nitrobenzoic acid is sourced from PubChem (CID 104825111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).