2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane

C15H23BrN2O3 — CID 143143145

IUPAC2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane
SMILESCC.CCCC(=O)OCC(C)O/N=C/c1ccc(Br)cn1
InChIInChI=1S/C13H17BrN2O3.C2H6/c1-3-4-13(17)18-9-10(2)19-16-8-12-6-5-11(14)7-15-12;1-2/h5-8,10H,3-4,9H2,1-2H3;1-2H3/b16-8+;
InChIKeyUUXAJYGPJRGYLX-OHGISNTKSA-N
MW359.26 g/mol
LogP3.95
Rot. Bonds7

About 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane

2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane (PubChem CID 143143145) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane.

Molecular Properties

Compound Name2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane
PubChem CID143143145
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Name2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane
SMILESCC.CCCC(=O)OCC(C)O/N=C/c1ccc(Br)cn1
InChIInChI=1S/C13H17BrN2O3.C2H6/c1-3-4-13(17)18-9-10(2)19-16-8-12-6-5-11(14)7-15-12;1-2/h5-8,10H,3-4,9H2,1-2H3;1-2H3/b16-8+;
InChIKeyUUXAJYGPJRGYLX-OHGISNTKSA-N
XLogP3.95
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxybutyl methanesulfinate
CID 143143130
[(5S)-3-(5-bromo-2-pyridinyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl butanoate
CID 90830792
methyl (E)-5-(5-bromo-2-pyridinyl)pent-4-enoate
CID 142133740
ethyl (Z)-3-(5-bromo-2-pyridinyl)-2-fluoroprop-2-enoate
CID 170618956
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
ethyl (3R)-3-amino-3-(5-bromo-2-pyridinyl)-2-fluoropropanoate
CID 171240736
ethyl 4-(5-bromo-2-pyridinyl)-4-chlorobutanoate
CID 103440029
2-aminopropyl butanoate
CID 87536199
ethyl 5-(5-bromo-2-pyridinyl)pentanoate
CID 23581271
ethyl 2-[4-[(5-bromo-2-pyridinyl)oxy]phenoxy]propanoate
CID 21162883
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane?
The IUPAC name of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane (CID 143143145) is 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane.
What is the SMILES notation for 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane?
The canonical SMILES for 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane is CC.CCCC(=O)OCC(C)O/N=C/c1ccc(Br)cn1.
What is the InChIKey of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane?
The InChIKey is UUXAJYGPJRGYLX-OHGISNTKSA-N. The full InChI is InChI=1S/C13H17BrN2O3.C2H6/c1-3-4-13(17)18-9-10(2)19-16-8-12-6-5-11(14)7-15-12;1-2/h5-8,10H,3-4,9H2,1-2H3;1-2H3/b16-8+;.
What are the key properties of 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane?
2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane has a molecular weight of 359.26 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-bromo-2-pyridinyl)methylideneamino]oxypropyl butanoate;ethane is sourced from PubChem (CID 143143145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).