1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid

C12H14BrN3O4 — CID 83075739

IUPAC1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-2-12(11(17)18)4-3-5-15(12)10-9(16(19)20)6-8(13)7-14-10/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyCMHPWPJCRCNCDX-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.59
Rot. Bonds4

About 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid

1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83075739) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83075739
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-2-12(11(17)18)4-3-5-15(12)10-9(16(19)20)6-8(13)7-14-10/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyCMHPWPJCRCNCDX-UHFFFAOYSA-N
XLogP2.59
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.59
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'}

Analyze 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid (CID 83075739) is 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is CMHPWPJCRCNCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-2-12(11(17)18)4-3-5-15(12)10-9(16(19)20)6-8(13)7-14-10/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid?
1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 344.17 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-nitro-2-pyridinyl)-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83075739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).