ethyl 5-nitro-2-propoxypyridine-3-carboxylate

C11H14N2O5 — CID 54001736

IUPACethyl 5-nitro-2-propoxypyridine-3-carboxylate
SMILESCCCOc1ncc([N+](=O)[O-])cc1C(=O)OCC
InChIInChI=1S/C11H14N2O5/c1-3-5-18-10-9(11(14)17-4-2)6-8(7-12-10)13(15)16/h6-7H,3-5H2,1-2H3
InChIKeyKMCIQHOGBMFJCG-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.96
Rot. Bonds6

About ethyl 5-nitro-2-propoxypyridine-3-carboxylate

ethyl 5-nitro-2-propoxypyridine-3-carboxylate (PubChem CID 54001736) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is ethyl 5-nitro-2-propoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-2-propoxypyridine-3-carboxylate
PubChem CID54001736
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Nameethyl 5-nitro-2-propoxypyridine-3-carboxylate
SMILESCCCOc1ncc([N+](=O)[O-])cc1C(=O)OCC
InChIInChI=1S/C11H14N2O5/c1-3-5-18-10-9(11(14)17-4-2)6-8(7-12-10)13(15)16/h6-7H,3-5H2,1-2H3
InChIKeyKMCIQHOGBMFJCG-UHFFFAOYSA-N
XLogP1.96
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
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

ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-[(E)-2-(4-hexoxyphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598135
ethyl 2-[(E)-2-(3-chlorophenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 9039961
2-[(3-methyl-5-nitro-2-pyridinyl)oxy]ethanamine
CID 62476059
N'-hydroxy-2-(2-hydroxyethoxy)-5-nitropyridine-3-carboximidamide
CID 55037210
ethyl 2-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]-5-nitropyridine-3-carboxylate
CID 7598221
ethyl 5-nitro-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridine-3-carboxylate
CID 4808451
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
2-(3,3-dimethylbutoxy)-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 77135490
diethyl 2-(5-nitropyrimidin-2-yl)propanedioate
CID 104573499
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-2-propoxypyridine-3-carboxylate?
The IUPAC name of ethyl 5-nitro-2-propoxypyridine-3-carboxylate (CID 54001736) is ethyl 5-nitro-2-propoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-2-propoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-2-propoxypyridine-3-carboxylate is CCCOc1ncc([N+](=O)[O-])cc1C(=O)OCC.
What is the InChIKey of ethyl 5-nitro-2-propoxypyridine-3-carboxylate?
The InChIKey is KMCIQHOGBMFJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-3-5-18-10-9(11(14)17-4-2)6-8(7-12-10)13(15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 5-nitro-2-propoxypyridine-3-carboxylate?
ethyl 5-nitro-2-propoxypyridine-3-carboxylate has a molecular weight of 254.24 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-2-propoxypyridine-3-carboxylate is sourced from PubChem (CID 54001736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).