ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate

C11H11N3O4 — CID 14490470

IUPACethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c2cccnc21
InChIInChI=1S/C11H11N3O4/c1-2-18-10(15)7-13-6-9(14(16)17)8-4-3-5-12-11(8)13/h3-6H,2,7H2,1H3
InChIKeyUMZOPVQUCSEMAF-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.51
Rot. Bonds4

About ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate

ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate (PubChem CID 14490470) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate
PubChem CID14490470
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Nameethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate
SMILESCCOC(=O)Cn1cc([N+](=O)[O-])c2cccnc21
InChIInChI=1S/C11H11N3O4/c1-2-18-10(15)7-13-6-9(14(16)17)8-4-3-5-12-11(8)13/h3-6H,2,7H2,1H3
InChIKeyUMZOPVQUCSEMAF-UHFFFAOYSA-N
XLogP1.51
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66415107
1-fluoro-3-nitropyrrolo[2,3-b]pyridine
CID 141406209
ethyl 2-(4-bromo-5-nitro-2-oxo-1-pyridinyl)acetate
CID 169214337
butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
CID 66416024
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609
ethyl 2-(5-nitroquinolin-6-yl)acetate
CID 53419418
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 2-(3-nitro-2-pyridinyl)-2-sulfanylacetate
CID 139643971
ethyl 2-[cyclopropyl-(3-nitro-2-pyridinyl)amino]acetate
CID 62006677
ethyl (2S)-2-[(3-nitro-2-pyridinyl)oxy]propanoate
CID 40547203

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate (CID 14490470) is ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate is CCOC(=O)Cn1cc([N+](=O)[O-])c2cccnc21.
What is the InChIKey of ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate?
The InChIKey is UMZOPVQUCSEMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-2-18-10(15)7-13-6-9(14(16)17)8-4-3-5-12-11(8)13/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate?
ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate has a molecular weight of 249.23 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitropyrrolo[2,3-b]pyridin-1-yl)acetate is sourced from PubChem (CID 14490470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).