methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate

C19H22N2O8 — CID 11729192

IUPACmethyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1CC=C(C(COC(C)=O)[N+](=O)[O-])C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C19H22N2O8/c1-12(22)29-11-17(21(25)26)15-8-9-16(19(24)28-3)20(18(15)23)10-13-4-6-14(27-2)7-5-13/h4-8,16-17H,9-11H2,1-3H3
InChIKeyOBVQTRGCRJGKEA-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.10
Rot. Bonds8

About methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate

methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate (PubChem CID 11729192) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate
PubChem CID11729192
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Namemethyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate
SMILESCOC(=O)C1CC=C(C(COC(C)=O)[N+](=O)[O-])C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C19H22N2O8/c1-12(22)29-11-17(21(25)26)15-8-9-16(19(24)28-3)20(18(15)23)10-13-4-6-14(27-2)7-5-13/h4-8,16-17H,9-11H2,1-3H3
InChIKeyOBVQTRGCRJGKEA-UHFFFAOYSA-N
XLogP1.10
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate?
The IUPAC name of methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate (CID 11729192) is methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate is COC(=O)C1CC=C(C(COC(C)=O)[N+](=O)[O-])C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate?
The InChIKey is OBVQTRGCRJGKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-12(22)29-11-17(21(25)26)15-8-9-16(19(24)28-3)20(18(15)23)10-13-4-6-14(27-2)7-5-13/h4-8,16-17H,9-11H2,1-3H3.
What are the key properties of methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate?
methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate has a molecular weight of 406.39 g/mol, XLogP of 1.10, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-acetyloxy-1-nitroethyl)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridine-2-carboxylate is sourced from PubChem (CID 11729192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).