4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid

C14H13N3O6 — CID 54235075

IUPAC4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc3c2ONO3)C1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6/c1-6-10(14(18)19)11(12(17(20)21)7(2)15-6)8-4-3-5-9-13(8)23-16-22-9/h3-5,11-12,16H,1-2H3,(H,18,19)
InChIKeyQLYYYXNCABXFFL-UHFFFAOYSA-N
MW319.27 g/mol
LogP1.44
Rot. Bonds3

About 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid

4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 54235075) has the molecular formula C14H13N3O6 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
PubChem CID54235075
Molecular FormulaC14H13N3O6
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2cccc3c2ONO3)C1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O6/c1-6-10(14(18)19)11(12(17(20)21)7(2)15-6)8-4-3-5-9-13(8)23-16-22-9/h3-5,11-12,16H,1-2H3,(H,18,19)
InChIKeyQLYYYXNCABXFFL-UHFFFAOYSA-N
XLogP1.44
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 51.44
H-Bond Donors ≤ 52
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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Related Compounds

4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54292899
methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-5-methylsulfonyl-1,4-dihydropyridine-3-carboxylic acid
CID 19856709
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
8-[2,6-dimethyl-3-nitro-4-[2-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carbonyl]-2-methoxy-2,8-diazaspiro[4.5]decane-1,3-dione
CID 54270440
propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54120581
2-acetylsulfanylethyl 2,6-dimethyl-4-(3-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54462190
1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate
CID 57184675
2-methyl-3-nitro-3,4-dihydroquinolin-4-amine
CID 178085206
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
2-acetylsulfanylethyl 4-(3-chlorophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54175361

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid (CID 54235075) is 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2cccc3c2ONO3)C1[N+](=O)[O-].
What is the InChIKey of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is QLYYYXNCABXFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O6/c1-6-10(14(18)19)11(12(17(20)21)7(2)15-6)8-4-3-5-9-13(8)23-16-22-9/h3-5,11-12,16H,1-2H3,(H,18,19).
What are the key properties of 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid?
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 319.27 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 54235075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).