4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid

C12H12N2O5 — CID 54292899

IUPAC4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccco2)C1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-6-9(12(15)16)10(8-4-3-5-19-8)11(14(17)18)7(2)13-6/h3-5,10-11H,1-2H3,(H,15,16)
InChIKeyRYTDUOWZQJYZIS-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.84
Rot. Bonds3

About 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid

4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 54292899) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
PubChem CID54292899
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2ccco2)C1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O5/c1-6-9(12(15)16)10(8-4-3-5-19-8)11(14(17)18)7(2)13-6/h3-5,10-11H,1-2H3,(H,15,16)
InChIKeyRYTDUOWZQJYZIS-UHFFFAOYSA-N
XLogP1.84
TPSA105.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
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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Related Compounds

4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54235075
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
1-[4-(furan-2-yl)-2-methyl-5-nitro-6-phenyl-3,4-dihydropyridin-3-yl]ethanone
CID 154707974
dimethyl (4S)-4-(furan-2-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 6921053
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
4-(furan-2-yl)-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856685
4,5-bis(4-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine
CID 54249071
2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54175361
(4S)-2-methyl-3-nitro-4-phenyl-3,4-dihydroindeno[1,2-b]pyridin-5-one
CID 7700112
4-(furan-2-yl)-6-methoxycarbonyl-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 90469792

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid (CID 54292899) is 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2ccco2)C1[N+](=O)[O-].
What is the InChIKey of 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is RYTDUOWZQJYZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c1-6-9(12(15)16)10(8-4-3-5-19-8)11(14(17)18)7(2)13-6/h3-5,10-11H,1-2H3,(H,15,16).
What are the key properties of 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 264.24 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 54292899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).