3-nitro-4-pyridin-2-ylphthalic acid

C13H8N2O6 — CID 141140668

IUPAC3-nitro-4-pyridin-2-ylphthalic acid
SMILESO=C(O)c1ccc(-c2ccccn2)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H8N2O6/c16-12(17)8-5-4-7(9-3-1-2-6-14-9)11(15(20)21)10(8)13(18)19/h1-6H,(H,16,17)(H,18,19)
InChIKeyULHAMOKKVJFDJA-UHFFFAOYSA-N
MW288.21 g/mol
LogP2.05
Rot. Bonds4

About 3-nitro-4-pyridin-2-ylphthalic acid

3-nitro-4-pyridin-2-ylphthalic acid (PubChem CID 141140668) has the molecular formula C13H8N2O6 and a molecular weight of 288.21 g/mol. Its IUPAC name is 3-nitro-4-pyridin-2-ylphthalic acid.

Molecular Properties

Compound Name3-nitro-4-pyridin-2-ylphthalic acid
PubChem CID141140668
Molecular FormulaC13H8N2O6
Molecular Weight288.21 g/mol
Exact Mass288.04
IUPAC Name3-nitro-4-pyridin-2-ylphthalic acid
SMILESO=C(O)c1ccc(-c2ccccn2)c([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C13H8N2O6/c16-12(17)8-5-4-7(9-3-1-2-6-14-9)11(15(20)21)10(8)13(18)19/h1-6H,(H,16,17)(H,18,19)
InChIKeyULHAMOKKVJFDJA-UHFFFAOYSA-N
XLogP2.05
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 52.05
H-Bond Donors ≤ 52
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

3-nitro-4-pyridin-2-ylpyridin-2-amine
CID 118914696
2,3-dimethyl-4-pyridin-2-ylbenzoic acid
CID 175747160
2-acetyl-3-nitro-4-(2H-triazol-4-yl)benzoic acid
CID 71272198
2-amino-4-pyridin-2-ylthiophene-3-carboxylic acid
CID 118992178
4-methoxy-3-nitrophthalic acid
CID 22663212
2-(2-pyridin-2-yl-3-pyridinyl)benzoic acid
CID 141463782
nickel(2+);2-pyridin-2-ylpyridine;nitrate
CID 22572268
2-pyridin-2-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 175747170
bis(2-nitrobenzoic acid);pyrimidin-2-amine
CID 87271510
5-(4-nitrophenyl)-6-pyridin-2-ylpyridine-2-carboxylic acid
CID 141347626
4-chloro-2-nitrobenzene-1,3-dicarboxylic acid
CID 173206681
copper;2-pyridin-2-ylpyridine;dinitrate;trihydrate
CID 173290754

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyridin-2-ylphthalic acid?
The IUPAC name of 3-nitro-4-pyridin-2-ylphthalic acid (CID 141140668) is 3-nitro-4-pyridin-2-ylphthalic acid.
What is the SMILES notation for 3-nitro-4-pyridin-2-ylphthalic acid?
The canonical SMILES for 3-nitro-4-pyridin-2-ylphthalic acid is O=C(O)c1ccc(-c2ccccn2)c([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 3-nitro-4-pyridin-2-ylphthalic acid?
The InChIKey is ULHAMOKKVJFDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O6/c16-12(17)8-5-4-7(9-3-1-2-6-14-9)11(15(20)21)10(8)13(18)19/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 3-nitro-4-pyridin-2-ylphthalic acid?
3-nitro-4-pyridin-2-ylphthalic acid has a molecular weight of 288.21 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyridin-2-ylphthalic acid is sourced from PubChem (CID 141140668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).