1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid

C9H9N3O4 — CID 3452384

IUPAC1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C9H9N3O4/c13-9(14)6-4-11(5-6)8-7(12(15)16)2-1-3-10-8/h1-3,6H,4-5H2,(H,13,14)
InChIKeyGRLPBYBNIZQBLL-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.51
Rot. Bonds3

About 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid

1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid (PubChem CID 3452384) has the molecular formula C9H9N3O4 and a molecular weight of 223.19 g/mol. Its IUPAC name is 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid
PubChem CID3452384
Molecular FormulaC9H9N3O4
Molecular Weight223.19 g/mol
Exact Mass223.06
IUPAC Name1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ncccc2[N+](=O)[O-])C1
InChIInChI=1S/C9H9N3O4/c13-9(14)6-4-11(5-6)8-7(12(15)16)2-1-3-10-8/h1-3,6H,4-5H2,(H,13,14)
InChIKeyGRLPBYBNIZQBLL-UHFFFAOYSA-N
XLogP0.51
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid (CID 3452384) is 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid is O=C(O)C1CN(c2ncccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
The InChIKey is GRLPBYBNIZQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4/c13-9(14)6-4-11(5-6)8-7(12(15)16)2-1-3-10-8/h1-3,6H,4-5H2,(H,13,14).
What are the key properties of 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid has a molecular weight of 223.19 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-pyridinyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 3452384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).