methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate

C14H11N3O6 — CID 11023530

IUPACmethyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C=O)NC(C)=C(C#N)C1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11N3O6/c1-7-8(5-15)12(10-3-4-11(23-10)17(20)21)13(14(19)22-2)9(6-18)16-7/h3-4,6,12,16H,1-2H3
InChIKeyFDZOQSBKEKFBSP-UHFFFAOYSA-N
MW317.26 g/mol
LogP1.30
Rot. Bonds4

About methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate

methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 11023530) has the molecular formula C14H11N3O6 and a molecular weight of 317.26 g/mol. Its IUPAC name is methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID11023530
Molecular FormulaC14H11N3O6
Molecular Weight317.26 g/mol
Exact Mass317.06
IUPAC Namemethyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C=O)NC(C)=C(C#N)C1c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C14H11N3O6/c1-7-8(5-15)12(10-3-4-11(23-10)17(20)21)13(14(19)22-2)9(6-18)16-7/h3-4,6,12,16H,1-2H3
InChIKeyFDZOQSBKEKFBSP-UHFFFAOYSA-N
XLogP1.30
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate (CID 11023530) is methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C=O)NC(C)=C(C#N)C1c1ccc([N+](=O)[O-])o1.
What is the InChIKey of methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is FDZOQSBKEKFBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O6/c1-7-8(5-15)12(10-3-4-11(23-10)17(20)21)13(14(19)22-2)9(6-18)16-7/h3-4,6,12,16H,1-2H3.
What are the key properties of methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 317.26 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-formyl-6-methyl-4-(5-nitrofuran-2-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11023530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).