2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide

C11H15BrN4O3 — CID 54985802

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN4O3/c1-3-13-10(17)7-15(4-2)11-9(16(18)19)5-8(12)6-14-11/h5-6H,3-4,7H2,1-2H3,(H,13,17)
InChIKeyRZTJSWAQSLKWTN-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.71
Rot. Bonds6

About 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide

2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide (PubChem CID 54985802) has the molecular formula C11H15BrN4O3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
PubChem CID54985802
Molecular FormulaC11H15BrN4O3
Molecular Weight331.17 g/mol
Exact Mass330.03
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide
SMILESCCNC(=O)CN(CC)c1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H15BrN4O3/c1-3-13-10(17)7-15(4-2)11-9(16(18)19)5-8(12)6-14-11/h5-6H,3-4,7H2,1-2H3,(H,13,17)
InChIKeyRZTJSWAQSLKWTN-UHFFFAOYSA-N
XLogP1.71
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.71
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide (CID 54985802) is 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide is CCNC(=O)CN(CC)c1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide?
The InChIKey is RZTJSWAQSLKWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O3/c1-3-13-10(17)7-15(4-2)11-9(16(18)19)5-8(12)6-14-11/h5-6H,3-4,7H2,1-2H3,(H,13,17).
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide?
2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide has a molecular weight of 331.17 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]-N-ethylacetamide is sourced from PubChem (CID 54985802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).