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

C13H10N2O5 — CID 61395522

IUPAC2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O5/c16-13(17)7-9-1-3-10(4-2-9)20-12-5-6-14-8-11(12)15(18)19/h1-6,8H,7H2,(H,16,17)
InChIKeyZYMJVYCQGNIJOS-UHFFFAOYSA-N
MW274.23 g/mol
LogP2.41
Rot. Bonds5

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

2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid (PubChem CID 61395522) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid
PubChem CID61395522
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccncc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H10N2O5/c16-13(17)7-9-1-3-10(4-2-9)20-12-5-6-14-8-11(12)15(18)19/h1-6,8H,7H2,(H,16,17)
InChIKeyZYMJVYCQGNIJOS-UHFFFAOYSA-N
XLogP2.41
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 52.41
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'}

Analyze 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]ethanol
CID 107709588
2-[4-[(3-bromo-5-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 104629629
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
2-(4-pyridin-4-yloxyphenyl)acetic acid;hydrochloride
CID 71756945
[2-[(3-nitro-4-pyridinyl)oxy]phenyl]methanol
CID 107713386
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
3-(4-chlorophenoxy)-4-nitropyridine
CID 21106908
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
(3-nitro-4-pyridinyl) 2-phenylethanesulfonate
CID 51063154
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid (CID 61395522) is 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccncc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
The InChIKey is ZYMJVYCQGNIJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-13(17)7-9-1-3-10(4-2-9)20-12-5-6-14-8-11(12)15(18)19/h1-6,8H,7H2,(H,16,17).
What are the key properties of 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid?
2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid has a molecular weight of 274.23 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid is sourced from PubChem (CID 61395522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).