3-nitropyridine-2-carboxylic acid

C6H4N2O4 — CID 18376612

IUPAC3-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O4/c9-6(10)5-4(8(11)12)2-1-3-7-5/h1-3H,(H,9,10)
InChIKeyZUUJWCKWJJGJOE-UHFFFAOYSA-N
MW168.11 g/mol
LogP0.69
Rot. Bonds2

About 3-nitropyridine-2-carboxylic acid

3-nitropyridine-2-carboxylic acid (PubChem CID 18376612) has the molecular formula C6H4N2O4 and a molecular weight of 168.11 g/mol. Its IUPAC name is 3-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-nitropyridine-2-carboxylic acid
PubChem CID18376612
Molecular FormulaC6H4N2O4
Molecular Weight168.11 g/mol
Exact Mass168.02
IUPAC Name3-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C6H4N2O4/c9-6(10)5-4(8(11)12)2-1-3-7-5/h1-3H,(H,9,10)
InChIKeyZUUJWCKWJJGJOE-UHFFFAOYSA-N
XLogP0.69
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-nitropyridine-2-carboxylic acid?
The IUPAC name of 3-nitropyridine-2-carboxylic acid (CID 18376612) is 3-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 3-nitropyridine-2-carboxylic acid?
The canonical SMILES for 3-nitropyridine-2-carboxylic acid is O=C(O)c1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-nitropyridine-2-carboxylic acid?
The InChIKey is ZUUJWCKWJJGJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O4/c9-6(10)5-4(8(11)12)2-1-3-7-5/h1-3H,(H,9,10).
What are the key properties of 3-nitropyridine-2-carboxylic acid?
3-nitropyridine-2-carboxylic acid has a molecular weight of 168.11 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 18376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).