[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate

C12H14BrN3O4 — CID 118393174

IUPAC[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-8(17)20-7-10-3-2-4-15(10)12-11(16(18)19)5-9(13)6-14-12/h5-6,10H,2-4,7H2,1H3
InChIKeyYHBIWLFUNCYKBD-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.28
Rot. Bonds4

About [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate

[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate (PubChem CID 118393174) 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)pyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
PubChem CID118393174
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Name[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OCC1CCCN1c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-8(17)20-7-10-3-2-4-15(10)12-11(16(18)19)5-9(13)6-14-12/h5-6,10H,2-4,7H2,1H3
InChIKeyYHBIWLFUNCYKBD-UHFFFAOYSA-N
XLogP2.28
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
The IUPAC name of [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate (CID 118393174) is [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate is CC(=O)OCC1CCCN1c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
The InChIKey is YHBIWLFUNCYKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-8(17)20-7-10-3-2-4-15(10)12-11(16(18)19)5-9(13)6-14-12/h5-6,10H,2-4,7H2,1H3.
What are the key properties of [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate?
[1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate has a molecular weight of 344.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 118393174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).