2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid

C12H11N3O5 — CID 61397980

IUPAC2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H11N3O5/c1-14-7-13-11(15(18)19)12(14)20-9-4-2-3-8(5-9)6-10(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyOSHAOGKNOZVCIS-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.75
Rot. Bonds5

About 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid

2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid (PubChem CID 61397980) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
PubChem CID61397980
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C12H11N3O5/c1-14-7-13-11(15(18)19)12(14)20-9-4-2-3-8(5-9)6-10(16)17/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyOSHAOGKNOZVCIS-UHFFFAOYSA-N
XLogP1.75
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.75
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-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
CID 79531149
5-(3-methyl-5-nitroimidazol-4-yl)oxypyridine-3-carboxylic acid
CID 63852590
5-(4-chloro-3-methylphenoxy)-1-methyl-4-nitroimidazole
CID 18095134
2-fluoro-6-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 107016419
1-methyl-4-nitro-5-(4-propan-2-ylphenoxy)imidazole
CID 18095594
3-methoxy-4-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395625
5-chloro-2-(3-methyl-5-nitroimidazol-4-yl)oxybenzoic acid
CID 61395703
2-[3-(3-methoxyphenoxy)phenyl]acetic acid
CID 19421788
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
CID 59644634
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid?
The IUPAC name of 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid (CID 61397980) is 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid?
The canonical SMILES for 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid is Cn1cnc([N+](=O)[O-])c1Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid?
The InChIKey is OSHAOGKNOZVCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-14-7-13-11(15(18)19)12(14)20-9-4-2-3-8(5-9)6-10(16)17/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid?
2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid has a molecular weight of 277.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid is sourced from PubChem (CID 61397980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).