ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate

C16H17BrN2O6 — CID 159035617

IUPACethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)C(=O)CBr.CCOC(=O)c1cn2cc(C=O)ccc2n1
InChIInChI=1S/C11H10N2O3.C5H7BrO3/c1-2-16-11(15)9-6-13-5-8(7-14)3-4-10(13)12-9;1-2-9-5(8)4(7)3-6/h3-7H,2H2,1H3;2-3H2,1H3
InChIKeyJVKQJWBSAYSMQD-UHFFFAOYSA-N
MW413.22 g/mol
LogP1.84
Rot. Bonds6

About ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate

ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 159035617) has the molecular formula C16H17BrN2O6 and a molecular weight of 413.22 g/mol. Its IUPAC name is ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID159035617
Molecular FormulaC16H17BrN2O6
Molecular Weight413.22 g/mol
Exact Mass412.03
IUPAC Nameethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCOC(=O)C(=O)CBr.CCOC(=O)c1cn2cc(C=O)ccc2n1
InChIInChI=1S/C11H10N2O3.C5H7BrO3/c1-2-16-11(15)9-6-13-5-8(7-14)3-4-10(13)12-9;1-2-9-5(8)4(7)3-6/h3-7H,2H2,1H3;2-3H2,1H3
InChIKeyJVKQJWBSAYSMQD-UHFFFAOYSA-N
XLogP1.84
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-formylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 23155605
ethyl 6-chloroimidazo[1,2-a]pyridine-2-carboxylate;hydrobromide
CID 17389574
ethyl 6-[bis(methylsulfonyl)amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 131732205
ethyl 6-amino-7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 14761405
ethyl 6-[[(Z)-2-ethoxycarbonyl-3-[(2-ethoxycarbonylimidazo[1,2-a]pyridin-6-yl)amino]-3-oxoprop-1-enyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 10929529
ethyl 6-[(1R)-1-methoxyethyl]imidazo[1,2-a]pyridine-2-carboxylate
CID 156793535
ethane;ethyl 6-methylimidazo[1,2-b]pyridazine-2-carboxylate
CID 171811452
ethyl 6-oxo-5H-imidazo[1,2-b]pyridazine-2-carboxylate
CID 131439618
ethyl 6-[(4-hydroxybenzoyl)amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 154664779
ethyl 6-(methylsulfonylmethylsulfonylamino)imidazo[1,2-a]pyridine-2-carboxylate
CID 89157758
ethyl 6-(3-methyl-1,2-dihydrotriazol-5-yl)imidazo[1,2-a]pyridine-2-carboxylate
CID 138663394
ethanol;ethyl 2-amino-1,3-oxazole-4-carboxylate;ethyl 3-bromo-2-oxopropanoate;urea
CID 160902760

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate (CID 159035617) is ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate is CCOC(=O)C(=O)CBr.CCOC(=O)c1cn2cc(C=O)ccc2n1.
What is the InChIKey of ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is JVKQJWBSAYSMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3.C5H7BrO3/c1-2-16-11(15)9-6-13-5-8(7-14)3-4-10(13)12-9;1-2-9-5(8)4(7)3-6/h3-7H,2H2,1H3;2-3H2,1H3.
What are the key properties of ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate?
ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 413.22 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-2-oxopropanoate;ethyl 6-formylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 159035617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).