6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid

C20H17N3O8 — CID 10410253

IUPAC6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
SMILESCC(=O)OCc1nc(C#N)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
InChIInChI=1S/C20H17N3O8/c1-10(2)31-20(27)18-15(9-30-11(3)24)22-14(8-21)17(19(25)26)16(18)12-5-4-6-13(7-12)23(28)29/h4-7,10H,9H2,1-3H3,(H,25,26)
InChIKeyUWTFLOXHQUEIDE-UHFFFAOYSA-N
MW427.37 g/mol
LogP2.85
Rot. Bonds7

About 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid

6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid (PubChem CID 10410253) has the molecular formula C20H17N3O8 and a molecular weight of 427.37 g/mol. Its IUPAC name is 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
PubChem CID10410253
Molecular FormulaC20H17N3O8
Molecular Weight427.37 g/mol
Exact Mass427.10
IUPAC Name6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
SMILESCC(=O)OCc1nc(C#N)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C
InChIInChI=1S/C20H17N3O8/c1-10(2)31-20(27)18-15(9-30-11(3)24)22-14(8-21)17(19(25)26)16(18)12-5-4-6-13(7-12)23(28)29/h4-7,10H,9H2,1-3H3,(H,25,26)
InChIKeyUWTFLOXHQUEIDE-UHFFFAOYSA-N
XLogP2.85
TPSA169.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

2-cyano-6-methyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid
CID 10316994
2-[[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-3-pyridinyl]oxycarbonyloxy]ethyl acetate
CID 70471352
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 19857278
5-O-(2-methoxy-2-oxoethyl) 3-O-propan-2-yl 2-methyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 91748590
ethyl 3-(3-hydroxy-2-methylbutanoyl)-4-(3-nitrophenyl)-1H-pyrazole-5-carboxylate
CID 139229151
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
2-O,8-O-dimethyl 6-O-propan-2-yl 3,5-dimethyl-7-(3-nitrophenyl)indolizine-2,6,8-tricarboxylate
CID 101187120
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 87931471
3-O-methyl 5-O-propan-2-yl (4S)-2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10340038
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
3-O-methyl 5-O-propan-2-yl 2-cyano-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;sulfane
CID 157253502

Frequently Asked Questions

What is the IUPAC name of 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid (CID 10410253) is 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid is CC(=O)OCc1nc(C#N)c(C(=O)O)c(-c2cccc([N+](=O)[O-])c2)c1C(=O)OC(C)C.
What is the InChIKey of 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
The InChIKey is UWTFLOXHQUEIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O8/c1-10(2)31-20(27)18-15(9-30-11(3)24)22-14(8-21)17(19(25)26)16(18)12-5-4-6-13(7-12)23(28)29/h4-7,10H,9H2,1-3H3,(H,25,26).
What are the key properties of 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid?
6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid has a molecular weight of 427.37 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(acetyloxymethyl)-2-cyano-4-(3-nitrophenyl)-5-propan-2-yloxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 10410253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).