ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C11H16N2O4 — CID 102012046

IUPACethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC=CC1C/C=C/[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-2-17-11(14)12-8-4-3-6-10(12)7-5-9-13(15)16/h3,5-6,9-10H,2,4,7-8H2,1H3/b9-5+
InChIKeyHNHSZVQLRKLGBW-WEVVVXLNSA-N
MW240.26 g/mol
LogP1.95
Rot. Bonds4

About ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate

ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102012046) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID102012046
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCOC(=O)N1CCC=CC1C/C=C/[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-2-17-11(14)12-8-4-3-6-10(12)7-5-9-13(15)16/h3,5-6,9-10H,2,4,7-8H2,1H3/b9-5+
InChIKeyHNHSZVQLRKLGBW-WEVVVXLNSA-N
XLogP1.95
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 102012046) is ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCOC(=O)N1CCC=CC1C/C=C/[N+](=O)[O-].
What is the InChIKey of ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HNHSZVQLRKLGBW-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-17-11(14)12-8-4-3-6-10(12)7-5-9-13(15)16/h3,5-6,9-10H,2,4,7-8H2,1H3/b9-5+.
What are the key properties of ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 240.26 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102012046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).