diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate

C14H15N3O6 — CID 71388940

IUPACdiethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc2ccccn2c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6/c1-3-22-13(18)10(14(19)23-4-2)11-12(17(20)21)16-8-6-5-7-9(16)15-11/h5-8,10H,3-4H2,1-2H3
InChIKeyQTJYNGCNUREVIG-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.45
Rot. Bonds6

About diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate

diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate (PubChem CID 71388940) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate
PubChem CID71388940
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Namediethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1nc2ccccn2c1[N+](=O)[O-]
InChIInChI=1S/C14H15N3O6/c1-3-22-13(18)10(14(19)23-4-2)11-12(17(20)21)16-8-6-5-7-9(16)15-11/h5-8,10H,3-4H2,1-2H3
InChIKeyQTJYNGCNUREVIG-UHFFFAOYSA-N
XLogP1.45
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

N,N-diethyl-2-[methyl-(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]acetamide
CID 18095657
ethyl 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-2-oxoacetate
CID 75480680
2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]propanoic acid
CID 43352455
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate;hydrochloride
CID 52988808
1-[methyl-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methyl]amino]propan-2-ol
CID 62334856
ethyl 2-[(2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)amino]acetate
CID 42738235
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-a]pyridin-2-amine
CID 18095255
2-[(3-nitroimidazo[1,2-a]pyridin-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 18142997
ethyl 2-cyano-2-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)acetate
CID 104571347
ethyl 2-bromoimidazo[1,2-a]pyridine-3-carboxylate
CID 131383872
3-[(3-nitroimidazo[1,2-a]pyridin-2-yl)methylamino]propanoic acid
CID 43466370

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate (CID 71388940) is diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate is CCOC(=O)C(C(=O)OCC)c1nc2ccccn2c1[N+](=O)[O-].
What is the InChIKey of diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate?
The InChIKey is QTJYNGCNUREVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-3-22-13(18)10(14(19)23-4-2)11-12(17(20)21)16-8-6-5-7-9(16)15-11/h5-8,10H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate?
diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate has a molecular weight of 321.29 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-nitroimidazo[1,2-a]pyridin-2-yl)propanedioate is sourced from PubChem (CID 71388940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).