2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine

C7H11BrN4O3 — CID 103482332

IUPAC2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine
SMILESNCCOCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H11BrN4O3/c8-6-5-11(2-4-15-3-1-9)10-7(6)12(13)14/h5H,1-4,9H2
InChIKeyKNTHATYHSMVJCH-UHFFFAOYSA-N
MW279.09 g/mol
LogP0.53
Rot. Bonds6

About 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine

2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine (PubChem CID 103482332) has the molecular formula C7H11BrN4O3 and a molecular weight of 279.09 g/mol. Its IUPAC name is 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine
PubChem CID103482332
Molecular FormulaC7H11BrN4O3
Molecular Weight279.09 g/mol
Exact Mass278.00
IUPAC Name2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine
SMILESNCCOCCn1cc(Br)c([N+](=O)[O-])n1
InChIInChI=1S/C7H11BrN4O3/c8-6-5-11(2-4-15-3-1-9)10-7(6)12(13)14/h5H,1-4,9H2
InChIKeyKNTHATYHSMVJCH-UHFFFAOYSA-N
XLogP0.53
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine?
The IUPAC name of 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine (CID 103482332) is 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine.
What is the SMILES notation for 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine?
The canonical SMILES for 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine is NCCOCCn1cc(Br)c([N+](=O)[O-])n1.
What is the InChIKey of 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine?
The InChIKey is KNTHATYHSMVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O3/c8-6-5-11(2-4-15-3-1-9)10-7(6)12(13)14/h5H,1-4,9H2.
What are the key properties of 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine?
2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine has a molecular weight of 279.09 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-3-nitropyrazol-1-yl)ethoxy]ethanamine is sourced from PubChem (CID 103482332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).