2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate

C13H13N3O4 — CID 22096366

IUPAC2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])n1CCOC(=O)c1cccnc1
InChIInChI=1S/C13H13N3O4/c1-10-4-5-12(16(18)19)15(10)7-8-20-13(17)11-3-2-6-14-9-11/h2-6,9H,7-8H2,1H3
InChIKeySSXMCDCHEJJSPI-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.96
Rot. Bonds5

About 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate

2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate (PubChem CID 22096366) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate
PubChem CID22096366
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate
SMILESCc1ccc([N+](=O)[O-])n1CCOC(=O)c1cccnc1
InChIInChI=1S/C13H13N3O4/c1-10-4-5-12(16(18)19)15(10)7-8-20-13(17)11-3-2-6-14-9-11/h2-6,9H,7-8H2,1H3
InChIKeySSXMCDCHEJJSPI-UHFFFAOYSA-N
XLogP1.96
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.96
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

8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
CID 11624923
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
benzene-1,3-diol;bis(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062930
(3,5-dinitrophenyl)methyl pyridine-3-carboxylate
CID 88940674
6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
CID 10904658
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(chloromethyl)benzoate
CID 165350326
3,5-dihydroxybenzoic acid;tris(2-(2-methyl-5-nitroimidazol-1-yl)ethyl benzoate)
CID 139062933
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-methoxybenzoate
CID 51194386
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-tert-butylbenzoate
CID 60592110
heptyl pyridine-3-carboxylate
CID 531638
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
2-morpholin-4-ylethyl pyridine-3-carboxylate;hydrochloride
CID 50944397

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate?
The IUPAC name of 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate (CID 22096366) is 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate.
What is the SMILES notation for 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate?
The canonical SMILES for 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate is Cc1ccc([N+](=O)[O-])n1CCOC(=O)c1cccnc1.
What is the InChIKey of 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate?
The InChIKey is SSXMCDCHEJJSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-10-4-5-12(16(18)19)15(10)7-8-20-13(17)11-3-2-6-14-9-11/h2-6,9H,7-8H2,1H3.
What are the key properties of 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate?
2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate is sourced from PubChem (CID 22096366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).