2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid

C13H9BrN2O5 — CID 79531149

IUPAC2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ncc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C13H9BrN2O5/c14-11-6-9(16(19)20)7-15-13(11)21-10-3-1-2-8(4-10)5-12(17)18/h1-4,6-7H,5H2,(H,17,18)
InChIKeyNQKICCPPQLRYMN-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.17
Rot. Bonds5

About 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid

2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid (PubChem CID 79531149) has the molecular formula C13H9BrN2O5 and a molecular weight of 353.13 g/mol. Its IUPAC name is 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
PubChem CID79531149
Molecular FormulaC13H9BrN2O5
Molecular Weight353.13 g/mol
Exact Mass351.97
IUPAC Name2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ncc([N+](=O)[O-])cc2Br)c1
InChIInChI=1S/C13H9BrN2O5/c14-11-6-9(16(19)20)7-15-13(11)21-10-3-1-2-8(4-10)5-12(17)18/h1-4,6-7H,5H2,(H,17,18)
InChIKeyNQKICCPPQLRYMN-UHFFFAOYSA-N
XLogP3.17
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(3-bromo-5-nitro-2-pyridinyl)oxy]-2-fluorobenzoic acid
CID 104629655
3-bromo-2-(3-bromo-4-fluorophenoxy)-5-nitropyridine
CID 83235893
2-(3-bromophenoxy)-5-nitropyridine-3-carboxylic acid
CID 104629363
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-(3-methyl-5-nitroimidazol-4-yl)oxyphenyl]acetic acid
CID 61397980
2-[3-[(3,5-dichloro-2-pyridinyl)oxy]phenyl]acetic acid
CID 61398001
3-bromo-5-chloro-2-(3-nitrophenoxy)pyridine
CID 114837695
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
N-methyl-1-[3-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanamine
CID 106486385
2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid (CID 79531149) is 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ncc([N+](=O)[O-])cc2Br)c1.
What is the InChIKey of 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid?
The InChIKey is NQKICCPPQLRYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O5/c14-11-6-9(16(19)20)7-15-13(11)21-10-3-1-2-8(4-10)5-12(17)18/h1-4,6-7H,5H2,(H,17,18).
What are the key properties of 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid?
2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid has a molecular weight of 353.13 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid is sourced from PubChem (CID 79531149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).