2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine

C18H24Br2N6O7 — CID 167615597

IUPAC2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine
SMILESCCN.CCNCCOc1ncc(Br)cc1[N+](=O)[O-].O=CCOc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O3.C7H5BrN2O4.C2H7N/c1-2-11-3-4-16-9-8(13(14)15)5-7(10)6-12-9;8-5-3-6(10(12)13)7(9-4-5)14-2-1-11;1-2-3/h5-6,11H,2-4H2,1H3;1,3-4H,2H2;2-3H2,1H3
InChIKeyLROXCYMVKJQUOR-UHFFFAOYSA-N
MW596.23 g/mol
LogP3.04
Rot. Bonds10

About 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine

2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine (PubChem CID 167615597) has the molecular formula C18H24Br2N6O7 and a molecular weight of 596.23 g/mol. Its IUPAC name is 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine.

Molecular Properties

Compound Name2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine
PubChem CID167615597
Molecular FormulaC18H24Br2N6O7
Molecular Weight596.23 g/mol
Exact Mass594.01
IUPAC Name2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine
SMILESCCN.CCNCCOc1ncc(Br)cc1[N+](=O)[O-].O=CCOc1ncc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H12BrN3O3.C7H5BrN2O4.C2H7N/c1-2-11-3-4-16-9-8(13(14)15)5-7(10)6-12-9;8-5-3-6(10(12)13)7(9-4-5)14-2-1-11;1-2-3/h5-6,11H,2-4H2,1H3;1,3-4H,2H2;2-3H2,1H3
InChIKeyLROXCYMVKJQUOR-UHFFFAOYSA-N
XLogP3.04
TPSA185.64 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.23
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Related Compounds

5-bromo-3-nitro-2-pent-4-enoxypyridine
CID 79114231
5-bromo-3-nitro-2-(2-thiophen-2-ylethoxy)pyridine
CID 54966722
2-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-N-ethylethanamine
CID 106796823
5-bromo-3-nitro-2-propan-2-yloxypyridine
CID 61373982
5-bromo-2-[(4-bromophenyl)methoxy]-3-nitropyridine
CID 82831572
5-bromo-2-(4-bromo-2,5-dichlorophenoxy)-3-nitropyridine
CID 107660117
5-bromo-3-nitro-2-(2-propoxyphenoxy)pyridine
CID 61374167
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
5-bromo-2-(cyclobutylmethoxy)-3-nitropyridine
CID 45158681
3-[(5-bromo-3-nitro-2-pyridinyl)oxy]-2,2-difluoropropan-1-ol
CID 146211557
6-[2-(ethylamino)ethoxy]-3-nitropyridin-2-amine
CID 79815802
5-nitro-6-[2-(propan-2-ylamino)ethoxy]pyridine-3-carbonitrile
CID 103473272

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine?
The IUPAC name of 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine (CID 167615597) is 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine.
What is the SMILES notation for 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine?
The canonical SMILES for 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine is CCN.CCNCCOc1ncc(Br)cc1[N+](=O)[O-].O=CCOc1ncc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine?
The InChIKey is LROXCYMVKJQUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3.C7H5BrN2O4.C2H7N/c1-2-11-3-4-16-9-8(13(14)15)5-7(10)6-12-9;8-5-3-6(10(12)13)7(9-4-5)14-2-1-11;1-2-3/h5-6,11H,2-4H2,1H3;1,3-4H,2H2;2-3H2,1H3.
What are the key properties of 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine?
2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine has a molecular weight of 596.23 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-nitro-2-pyridinyl)oxy]acetaldehyde;2-[(5-bromo-3-nitro-2-pyridinyl)oxy]-N-ethylethanamine;ethanamine is sourced from PubChem (CID 167615597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).