2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate

C10H11BrN2O4 — CID 175284511

IUPAC2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
SMILESCCC(=O)OCCc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-2-10(14)17-4-3-8-9(13(15)16)5-7(11)6-12-8/h5-6H,2-4H2,1H3
InChIKeyHKSXSWFRBOBVJU-UHFFFAOYSA-N
MW303.11 g/mol
LogP2.25
Rot. Bonds5

About 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate

2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate (PubChem CID 175284511) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate.

Molecular Properties

Compound Name2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
PubChem CID175284511
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate
SMILESCCC(=O)OCCc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-2-10(14)17-4-3-8-9(13(15)16)5-7(11)6-12-8/h5-6H,2-4H2,1H3
InChIKeyHKSXSWFRBOBVJU-UHFFFAOYSA-N
XLogP2.25
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.25
H-Bond Donors ≤ 50
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 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate?
The IUPAC name of 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate (CID 175284511) is 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate.
What is the SMILES notation for 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate?
The canonical SMILES for 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate is CCC(=O)OCCc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate?
The InChIKey is HKSXSWFRBOBVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-2-10(14)17-4-3-8-9(13(15)16)5-7(11)6-12-8/h5-6H,2-4H2,1H3.
What are the key properties of 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate?
2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate has a molecular weight of 303.11 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-nitro-2-pyridinyl)ethyl propanoate is sourced from PubChem (CID 175284511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).