2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid

C12H10FN3O5 — CID 103555167

IUPAC2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid
SMILESCc1nc([N+](=O)[O-])c(Oc2ccc(F)cc2C(=O)O)n1C
InChIInChI=1S/C12H10FN3O5/c1-6-14-10(16(19)20)11(15(6)2)21-9-4-3-7(13)5-8(9)12(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyXWNGJKCICPPOKE-UHFFFAOYSA-N
MW295.23 g/mol
LogP2.27
Rot. Bonds4

About 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid

2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid (PubChem CID 103555167) has the molecular formula C12H10FN3O5 and a molecular weight of 295.23 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid
PubChem CID103555167
Molecular FormulaC12H10FN3O5
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid
SMILESCc1nc([N+](=O)[O-])c(Oc2ccc(F)cc2C(=O)O)n1C
InChIInChI=1S/C12H10FN3O5/c1-6-14-10(16(19)20)11(15(6)2)21-9-4-3-7(13)5-8(9)12(17)18/h3-5H,1-2H3,(H,17,18)
InChIKeyXWNGJKCICPPOKE-UHFFFAOYSA-N
XLogP2.27
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 52.27
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-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid
CID 107732493
5-(2-bromo-4-fluorophenoxy)-1,2-dimethyl-4-nitroimidazole
CID 113235255
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
5-fluoro-2-(1-methylimidazol-2-yl)oxybenzoic acid
CID 115298212
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
CID 103554746
5-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)oxy]benzoic acid
CID 115298178
5-bromo-2-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629521
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-5-fluorobenzoic acid
CID 113281400
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
CID 105363223
4-fluoro-2-[(4-methyl-5-nitro-2-pyridinyl)oxy]benzoic acid
CID 107016475

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid?
The IUPAC name of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid (CID 103555167) is 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid.
What is the SMILES notation for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid?
The canonical SMILES for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid is Cc1nc([N+](=O)[O-])c(Oc2ccc(F)cc2C(=O)O)n1C.
What is the InChIKey of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid?
The InChIKey is XWNGJKCICPPOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O5/c1-6-14-10(16(19)20)11(15(6)2)21-9-4-3-7(13)5-8(9)12(17)18/h3-5H,1-2H3,(H,17,18).
What are the key properties of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid?
2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid has a molecular weight of 295.23 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid is sourced from PubChem (CID 103555167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).