[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate

C19H19N3O6 — CID 70573872

IUPAC[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
SMILESCC(=O)C1=C(C)NC(C)=C(OC(=O)OC(C)C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c1-10(9-20)27-19(24)28-18-12(3)21-11(2)16(13(4)23)17(18)14-6-5-7-15(8-14)22(25)26/h5-8,10,17,21H,1-4H3
InChIKeyMMUBSLKMEIKIIV-UHFFFAOYSA-N
MW385.38 g/mol
LogP3.44
Rot. Bonds5

About [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate

[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate (PubChem CID 70573872) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate.

Molecular Properties

Compound Name[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
PubChem CID70573872
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
SMILESCC(=O)C1=C(C)NC(C)=C(OC(=O)OC(C)C#N)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O6/c1-10(9-20)27-19(24)28-18-12(3)21-11(2)16(13(4)23)17(18)14-6-5-7-15(8-14)22(25)26/h5-8,10,17,21H,1-4H3
InChIKeyMMUBSLKMEIKIIV-UHFFFAOYSA-N
XLogP3.44
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70572935
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70410877
5-O-(1-cyanoethyl) 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923825
ethyl 5-carboxyoxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70482602
[2,6-dimethyl-4-(3-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] (2-methoxy-2-phenylethyl) carbonate
CID 70484752
[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
CID 70570479
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
[2,6-dimethyl-4-(4-nitrophenyl)-5-propan-2-yloxycarbonyloxy-1,4-dihydropyridin-3-yl] 2-hydroxyethyl carbonate
CID 70471189
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
propan-2-yl (4R)-5-[[(2R)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70500359
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

Frequently Asked Questions

What is the IUPAC name of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate?
The IUPAC name of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate (CID 70573872) is [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate.
What is the SMILES notation for [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate?
The canonical SMILES for [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate is CC(=O)C1=C(C)NC(C)=C(OC(=O)OC(C)C#N)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate?
The InChIKey is MMUBSLKMEIKIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O6/c1-10(9-20)27-19(24)28-18-12(3)21-11(2)16(13(4)23)17(18)14-6-5-7-15(8-14)22(25)26/h5-8,10,17,21H,1-4H3.
What are the key properties of [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate?
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate has a molecular weight of 385.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate is sourced from PubChem (CID 70573872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).