2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid

C13H9BrN2O5 — CID 104629629

IUPAC2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2c(Br)cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9BrN2O5/c14-10-6-15-7-11(16(19)20)13(10)21-9-3-1-8(2-4-9)5-12(17)18/h1-4,6-7H,5H2,(H,17,18)
InChIKeyHQHRJPDOWJZXKX-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid

2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid (PubChem CID 104629629) has the molecular formula C13H9BrN2O5 and a molecular weight of 353.13 g/mol. Its IUPAC name is 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
PubChem CID104629629
Molecular FormulaC13H9BrN2O5
Molecular Weight353.13 g/mol
Exact Mass351.97
IUPAC Name2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2c(Br)cncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H9BrN2O5/c14-10-6-15-7-11(16(19)20)13(10)21-9-3-1-8(2-4-9)5-12(17)18/h1-4,6-7H,5H2,(H,17,18)
InChIKeyHQHRJPDOWJZXKX-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

2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 61395522
4-bromo-2-[(3-bromo-5-nitro-4-pyridinyl)oxy]benzoic acid
CID 103519765
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]aniline
CID 103519719
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
2-(4-pyridin-4-yloxyphenyl)acetic acid;hydrochloride
CID 71756945
2-[(3-bromo-5-nitro-4-pyridinyl)oxy]-N-methylpropan-1-amine
CID 103519802
4-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]benzoic acid
CID 103518872
2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]acetic acid
CID 61395505
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-(3-bromo-5-nitro-4-pyridinyl)propanedioic acid
CID 68655260
[4-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]phenyl]methanol
CID 103519517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid (CID 104629629) is 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2c(Br)cncc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
The InChIKey is HQHRJPDOWJZXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2O5/c14-10-6-15-7-11(16(19)20)13(10)21-9-3-1-8(2-4-9)5-12(17)18/h1-4,6-7H,5H2,(H,17,18).
What are the key properties of 2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
2-[4-[(3-bromo-5-nitro-4-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-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid is sourced from PubChem (CID 104629629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).