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

C10H10ClN3O4 — CID 3784894

IUPAC1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4/c11-8-4-3-6(14(17)18)9(12-8)13-5-1-2-7(13)10(15)16/h3-4,7H,1-2,5H2,(H,15,16)
InChIKeyPGTVZKIDMGTHTK-UHFFFAOYSA-N
MW271.66 g/mol
LogP1.70
Rot. Bonds3

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

1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid (PubChem CID 3784894) has the molecular formula C10H10ClN3O4 and a molecular weight of 271.66 g/mol. Its IUPAC name is 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
PubChem CID3784894
Molecular FormulaC10H10ClN3O4
Molecular Weight271.66 g/mol
Exact Mass271.04
IUPAC Name1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1c1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10ClN3O4/c11-8-4-3-6(14(17)18)9(12-8)13-5-1-2-7(13)10(15)16/h3-4,7H,1-2,5H2,(H,15,16)
InChIKeyPGTVZKIDMGTHTK-UHFFFAOYSA-N
XLogP1.70
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 51.70
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)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid (CID 3784894) is 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1c1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PGTVZKIDMGTHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3O4/c11-8-4-3-6(14(17)18)9(12-8)13-5-1-2-7(13)10(15)16/h3-4,7H,1-2,5H2,(H,15,16).
What are the key properties of 1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid?
1-(6-chloro-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 271.66 g/mol, XLogP of 1.70, 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)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3784894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).