2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid

C11H8FN3O5 — CID 107016419

IUPAC2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H8FN3O5/c1-14-5-13-9(15(18)19)10(14)20-7-4-2-3-6(12)8(7)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyCMVLHYRGOPXHEO-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.96
Rot. Bonds4

About 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid

2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid (PubChem CID 107016419) has the molecular formula C11H8FN3O5 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
PubChem CID107016419
Molecular FormulaC11H8FN3O5
Molecular Weight281.20 g/mol
Exact Mass281.04
IUPAC Name2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
SMILESCn1cnc([N+](=O)[O-])c1Oc1cccc(F)c1C(=O)O
InChIInChI=1S/C11H8FN3O5/c1-14-5-13-9(15(18)19)10(14)20-7-4-2-3-6(12)8(7)11(16)17/h2-5H,1H3,(H,16,17)
InChIKeyCMVLHYRGOPXHEO-UHFFFAOYSA-N
XLogP1.96
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 107016353
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395625
2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
CID 61397980
2-fluoro-6-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 79515985
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
5-(3-methyl-5-nitroimidazol-4-yl)oxypyridine-3-carboxylic acid
CID 63852590
O-(3-methyl-5-nitroimidazol-4-yl)hydroxylamine
CID 79420788
2-[(3,5-dibromo-2-pyridinyl)oxy]-6-fluorobenzoic acid
CID 107016399
2-fluoro-6-pyridin-2-yloxybenzoic acid
CID 104629750
1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole
CID 18095594
2-fluoro-6-nitrobenzoic acid
CID 603758

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The IUPAC name of 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid (CID 107016419) is 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The canonical SMILES for 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid is Cn1cnc([N+](=O)[O-])c1Oc1cccc(F)c1C(=O)O.
What is the InChIKey of 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
The InChIKey is CMVLHYRGOPXHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O5/c1-14-5-13-9(15(18)19)10(14)20-7-4-2-3-6(12)8(7)11(16)17/h2-5H,1H3,(H,16,17).
What are the key properties of 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid?
2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid has a molecular weight of 281.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid is sourced from PubChem (CID 107016419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).