1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid

C9H8ClN3O4 — CID 3416952

IUPAC1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2nc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C9H8ClN3O4/c10-7-2-1-6(13(16)17)8(11-7)12-3-5(4-12)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyKEPVGINXQPHWQC-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.16
Rot. Bonds3

About 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid

1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid (PubChem CID 3416952) has the molecular formula C9H8ClN3O4 and a molecular weight of 257.63 g/mol. Its IUPAC name is 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid
PubChem CID3416952
Molecular FormulaC9H8ClN3O4
Molecular Weight257.63 g/mol
Exact Mass257.02
IUPAC Name1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2nc(Cl)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C9H8ClN3O4/c10-7-2-1-6(13(16)17)8(11-7)12-3-5(4-12)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyKEPVGINXQPHWQC-UHFFFAOYSA-N
XLogP1.16
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid (CID 3416952) is 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid is O=C(O)C1CN(c2nc(Cl)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
The InChIKey is KEPVGINXQPHWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4/c10-7-2-1-6(13(16)17)8(11-7)12-3-5(4-12)9(14)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid?
1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid has a molecular weight of 257.63 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-nitro-2-pyridinyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 3416952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).