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

C12H10IN3O5 — CID 107732493

IUPAC2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid
SMILESCc1nc([N+](=O)[O-])c(Oc2ccc(I)cc2C(=O)O)n1C
InChIInChI=1S/C12H10IN3O5/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)
InChIKeyWDJJHLWIMPIDNP-UHFFFAOYSA-N
MW403.13 g/mol
LogP2.73
Rot. Bonds4

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

2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid (PubChem CID 107732493) has the molecular formula C12H10IN3O5 and a molecular weight of 403.13 g/mol. Its IUPAC name is 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid
PubChem CID107732493
Molecular FormulaC12H10IN3O5
Molecular Weight403.13 g/mol
Exact Mass402.97
IUPAC Name2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid
SMILESCc1nc([N+](=O)[O-])c(Oc2ccc(I)cc2C(=O)O)n1C
InChIInChI=1S/C12H10IN3O5/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)
InChIKeyWDJJHLWIMPIDNP-UHFFFAOYSA-N
XLogP2.73
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.13
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-fluorobenzoic acid
CID 103555167
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
1-[3-(2,3-dimethyl-5-nitroimidazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 106486373
5-(2,3-dimethyl-5-nitroimidazol-4-yl)sulfanyl-2-fluorobenzoic acid
CID 103554746
5-iodo-2-propoxybenzoic acid
CID 10804556
2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
CID 107732348
2-(5-bromopyrimidin-4-yl)oxy-5-iodobenzoic acid
CID 107732425
2-(4-fluorophenoxy)-5-iodobenzoic acid
CID 70332778
2-[(5-bromo-2-pyridinyl)oxy]-5-iodobenzoic acid
CID 107732384
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
5-iodo-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 107732466
5-iodo-2-pentoxybenzoic acid
CID 82996012

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid?
The IUPAC name of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid (CID 107732493) is 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid.
What is the SMILES notation for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid?
The canonical SMILES for 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid is Cc1nc([N+](=O)[O-])c(Oc2ccc(I)cc2C(=O)O)n1C.
What is the InChIKey of 2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid?
The InChIKey is WDJJHLWIMPIDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10IN3O5/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-iodobenzoic acid?
2-(2,3-dimethyl-5-nitroimidazol-4-yl)oxy-5-iodobenzoic acid has a molecular weight of 403.13 g/mol, XLogP of 2.73, 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-iodobenzoic acid is sourced from PubChem (CID 107732493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).