ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate

C15H18N2O6 — CID 158004649

IUPACethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)C(=Cc1ncc(C(=O)OCC)cc1[N+](=O)[O-])CC
InChIInChI=1S/C15H18N2O6/c1-4-10(14(18)22-5-2)7-12-13(17(20)21)8-11(9-16-12)15(19)23-6-3/h7-9H,4-6H2,1-3H3
InChIKeyBZSKMDZFHKLRQF-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.52
Rot. Bonds7

About ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate

ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate (PubChem CID 158004649) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
PubChem CID158004649
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nameethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate
SMILESCCOC(=O)C(=Cc1ncc(C(=O)OCC)cc1[N+](=O)[O-])CC
InChIInChI=1S/C15H18N2O6/c1-4-10(14(18)22-5-2)7-12-13(17(20)21)8-11(9-16-12)15(19)23-6-3/h7-9H,4-6H2,1-3H3
InChIKeyBZSKMDZFHKLRQF-UHFFFAOYSA-N
XLogP2.52
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

6-[(Z)-2-cyclopropyl-3-ethoxy-3-oxoprop-1-enyl]-5-nitropyridine-3-carboxylic acid
CID 170561533
ethyl (E)-3-(5-bromo-3-nitro-2-pyridinyl)-2-methylprop-2-enoate
CID 166021861
ethyl 6-(difluoromethyl)-5-nitropyridine-3-carboxylate
CID 134672171
3-O-(5-ethoxycarbonyl-3-nitro-2-pyridinyl) 1-O-ethyl 2-bromopropanedioate
CID 175472422
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
ethyl 3-(2-ethoxy-5-nitro-4-pyridinyl)-2-oxopropanoate
CID 142786631
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate (CID 158004649) is ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate is CCOC(=O)C(=Cc1ncc(C(=O)OCC)cc1[N+](=O)[O-])CC.
What is the InChIKey of ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate?
The InChIKey is BZSKMDZFHKLRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-4-10(14(18)22-5-2)7-12-13(17(20)21)8-11(9-16-12)15(19)23-6-3/h7-9H,4-6H2,1-3H3.
What are the key properties of ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate?
ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-ethoxycarbonylbut-1-enyl)-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 158004649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).