ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate

C15H17N3O5 — CID 167821712

IUPACethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N2C3C=CC(C3)C2CO)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-2-23-15(20)11-5-6-16-14(13(11)18(21)22)17-10-4-3-9(7-10)12(17)8-19/h3-6,9-10,12,19H,2,7-8H2,1H3
InChIKeyQDEGGVSEEZYLKB-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate

ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate (PubChem CID 167821712) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate
PubChem CID167821712
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Nameethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(N2C3C=CC(C3)C2CO)c1[N+](=O)[O-]
InChIInChI=1S/C15H17N3O5/c1-2-23-15(20)11-5-6-16-14(13(11)18(21)22)17-10-4-3-9(7-10)12(17)8-19/h3-6,9-10,12,19H,2,7-8H2,1H3
InChIKeyQDEGGVSEEZYLKB-UHFFFAOYSA-N
XLogP1.29
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethyl 3-nitro-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133096663
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CID 133450637
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CID 97158585
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2-[[3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
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3-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)-methylamino]-2-methylpropanoic acid
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ethyl 3-imidazol-1-yl-2-nitrobenzoate
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ethyl 3-bromo-2-nitrobenzoate
CID 46311278
ethyl 2-nitro-3-(2-oxopropyl)benzoate
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ethyl 3-chloro-2-cyclopropylpyridine-4-carboxylate
CID 71239170
ethyl 4-amino-3-(difluoromethoxy)-2-nitrobenzoate
CID 171011642

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate (CID 167821712) is ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate is CCOC(=O)c1ccnc(N2C3C=CC(C3)C2CO)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate?
The InChIKey is QDEGGVSEEZYLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-2-23-15(20)11-5-6-16-14(13(11)18(21)22)17-10-4-3-9(7-10)12(17)8-19/h3-6,9-10,12,19H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate?
ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(hydroxymethyl)-2-azabicyclo[2.2.1]hept-5-en-2-yl]-3-nitropyridine-4-carboxylate is sourced from PubChem (CID 167821712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).