ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate

C15H15N3O5 — CID 91422778

IUPACethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C#N)C1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H15N3O5/c1-4-22-15(19)13-9(3)17-8(2)10(7-16)14(13)11-5-6-12(23-11)18(20)21/h5-6,10,14H,4H2,1-3H3
InChIKeyPGNOLPPVHMNBRX-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.72
Rot. Bonds4

About ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate

ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 91422778) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
PubChem CID91422778
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Nameethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(C)C(C#N)C1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C15H15N3O5/c1-4-22-15(19)13-9(3)17-8(2)10(7-16)14(13)11-5-6-12(23-11)18(20)21/h5-6,10,14H,4H2,1-3H3
InChIKeyPGNOLPPVHMNBRX-UHFFFAOYSA-N
XLogP2.72
TPSA118.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate (CID 91422778) is ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N=C(C)C(C#N)C1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is PGNOLPPVHMNBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-4-22-15(19)13-9(3)17-8(2)10(7-16)14(13)11-5-6-12(23-11)18(20)21/h5-6,10,14H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate?
ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 317.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2,6-dimethyl-4-(5-nitrofuran-2-yl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91422778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).