methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate

C16H13N3O4 — CID 3074820

IUPACmethyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C#N)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-9-12(8-17)15(14(10(2)18-9)16(20)23-3)11-6-4-5-7-13(11)19(21)22/h4-7H,1-3H3
InChIKeySRBZUTFGDOFIEM-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.93
Rot. Bonds3

About methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate

methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate (PubChem CID 3074820) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
PubChem CID3074820
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Namemethyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C#N)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H13N3O4/c1-9-12(8-17)15(14(10(2)18-9)16(20)23-3)11-6-4-5-7-13(11)19(21)22/h4-7H,1-3H3
InChIKeySRBZUTFGDOFIEM-UHFFFAOYSA-N
XLogP2.93
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate (CID 3074820) is methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate is COC(=O)c1c(C)nc(C)c(C#N)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is SRBZUTFGDOFIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c1-9-12(8-17)15(14(10(2)18-9)16(20)23-3)11-6-4-5-7-13(11)19(21)22/h4-7H,1-3H3.
What are the key properties of methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate?
methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 3074820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).