sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride

C14H17BrNNaO7 — CID 67170540

IUPACsodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride
SMILESCC(=O)OCCOC(=O)c1cnc(OCCOC(C)=O)c(Br)c1.[H-].[Na+]
InChIInChI=1S/C14H16BrNO7.Na.H/c1-9(17)20-3-5-22-13-12(15)7-11(8-16-13)14(19)23-6-4-21-10(2)18;;/h7-8H,3-6H2,1-2H3;;/q;+1;-1
InChIKeyKXLUFHQDUJLNGI-UHFFFAOYSA-N
MW414.18 g/mol
LogP-1.38
Rot. Bonds8

About sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride

sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride (PubChem CID 67170540) has the molecular formula C14H17BrNNaO7 and a molecular weight of 414.18 g/mol. Its IUPAC name is sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride.

Molecular Properties

Compound Namesodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride
PubChem CID67170540
Molecular FormulaC14H17BrNNaO7
Molecular Weight414.18 g/mol
Exact Mass413.01
IUPAC Namesodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride
SMILESCC(=O)OCCOC(=O)c1cnc(OCCOC(C)=O)c(Br)c1.[H-].[Na+]
InChIInChI=1S/C14H16BrNO7.Na.H/c1-9(17)20-3-5-22-13-12(15)7-11(8-16-13)14(19)23-6-4-21-10(2)18;;/h7-8H,3-6H2,1-2H3;;/q;+1;-1
InChIKeyKXLUFHQDUJLNGI-UHFFFAOYSA-N
XLogP-1.38
TPSA101.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.18
LogP ≤ 5-1.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-bromo-6-propan-2-yloxypyridine-3-carboxylate
CID 133062104
5-bromo-6-ethoxypyridine-3-carboxylic acid
CID 66835474
5-bromo-6-(2-methoxyethoxy)pyridine-3-carbaldehyde
CID 141397740
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601
ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 131749966
2-[(4-amino-3,5-dichloro-2-pyridinyl)oxy]ethyl acetate
CID 21388672
2-(5-bromo-6-chloro-3-pyridinyl)ethyl acetate
CID 151740003
2-(3-bromophenoxy)ethyl 5,6-dichloropyridine-3-carboxylate
CID 55314897
2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977
2-[(5-bromo-6-methyl-2-pyridinyl)oxy]ethyl acetate
CID 59544536
2-[(5-carbamoyl-3-pyridinyl)oxy]ethyl acetate
CID 19758669
methyl 5-bromo-6-hydrazinylpyridine-3-carboxylate
CID 58208024

Frequently Asked Questions

What is the IUPAC name of sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride?
The IUPAC name of sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride (CID 67170540) is sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride.
What is the SMILES notation for sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride?
The canonical SMILES for sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride is CC(=O)OCCOC(=O)c1cnc(OCCOC(C)=O)c(Br)c1.[H-].[Na+].
What is the InChIKey of sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride?
The InChIKey is KXLUFHQDUJLNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO7.Na.H/c1-9(17)20-3-5-22-13-12(15)7-11(8-16-13)14(19)23-6-4-21-10(2)18;;/h7-8H,3-6H2,1-2H3;;/q;+1;-1.
What are the key properties of sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride?
sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride has a molecular weight of 414.18 g/mol, XLogP of -1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-acetyloxyethyl 6-(2-acetyloxyethoxy)-5-bromopyridine-3-carboxylate;hydride is sourced from PubChem (CID 67170540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).