methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

C15H18N2O4 — CID 14182227

IUPACmethyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCN1CCC(c2ccc([N+](=O)[O-])cc2)=C(C(=O)OC)C1
InChIInChI=1S/C15H18N2O4/c1-3-16-9-8-13(14(10-16)15(18)21-2)11-4-6-12(7-5-11)17(19)20/h4-7H,3,8-10H2,1-2H3
InChIKeyDYEKGKHXXOKJFP-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.25
Rot. Bonds4

About methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate

methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 14182227) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID14182227
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCN1CCC(c2ccc([N+](=O)[O-])cc2)=C(C(=O)OC)C1
InChIInChI=1S/C15H18N2O4/c1-3-16-9-8-13(14(10-16)15(18)21-2)11-4-6-12(7-5-11)17(19)20/h4-7H,3,8-10H2,1-2H3
InChIKeyDYEKGKHXXOKJFP-UHFFFAOYSA-N
XLogP2.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 14182227) is methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is CCN1CCC(c2ccc([N+](=O)[O-])cc2)=C(C(=O)OC)C1.
What is the InChIKey of methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is DYEKGKHXXOKJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-3-16-9-8-13(14(10-16)15(18)21-2)11-4-6-12(7-5-11)17(19)20/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 290.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-(4-nitrophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 14182227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).